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liuyonghua84銀蟲 (小有名氣)
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[求助]
求助cifA類及B類錯誤
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Alert level A DIFMN02_ALERT_2_A The minimum difference density is < -0.1*ZMAX*2.00 _refine_diff_density_min given = -5.460 Test value = -5.400 REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 29.07 From the CIF: _diffrn_reflns_theta_full 29.07 From the CIF: _reflns_number_total 4403 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5261 Completeness (_total/calc) 83.69% SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 1.506 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.837 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.51 PLAT098_ALERT_2_A Large Reported Min. (Negative) Residual Density -5.46 eA-3 PLAT211_ALERT_2_A ADP of Atom O10 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O13 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O18 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C7 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C8 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C9 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C10 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom Co1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O3 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O7 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C2 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C3 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom O16 has ADP max/min Ratio ..... 17.8 prola PLAT213_ALERT_2_A Atom O17 has ADP max/min Ratio ..... 6.4 prola PLAT417_ALERT_2_A Short Inter D-H..H-D H13A .. H19A .. 1.68 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H13A .. H19A .. 1.56 Ang. Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 4.382 Test value = 2.700 RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.405 PLAT084_ALERT_2_B High wR2 Value ................................. 0.40 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 4.38 eA-3 PLAT213_ALERT_2_B Atom O15 has ADP max/min Ratio ..... 4.5 prola PLAT213_ALERT_2_B Atom C4 has ADP max/min Ratio ..... 4.7 oblat PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.2 PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.5 PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. H11A .. 1.85 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4A .. H14A .. 1.99 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4B .. H14B .. 1.99 Ang. |
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cf_success
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【答案】應(yīng)助回帖
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lichun1210(金幣+2): 歡迎常來晶體版交流 2011-09-02 22:54:40
liuyonghua84(金幣+10): 2011-09-06 22:17:27
lichun1210(金幣+2): 歡迎常來晶體版交流 2011-09-02 22:54:40
liuyonghua84(金幣+10): 2011-09-06 22:17:27
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前四個錯誤填好ins文件，z值，size填寫…… PLAT080_ALERT_2_A Maximum Shift/Error 增加精修輪數(shù) 211 213錯誤用各項(xiàng)同性isor限定，或者simu delu 250錯誤可能有原子非正定 417錯誤用dfix限定H原子間距。應(yīng)該是游離O上的H吧，不行就重新加H，避免游離O互為受體原子 錯誤比較多，211 213錯誤也可能是晶體本身數(shù)據(jù)導(dǎo)致，考慮重新采集數(shù)據(jù) |
7樓2011-09-02 20:03:58
2樓2011-08-22 21:49:05
liuyonghua84
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liuyonghua84
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