2PUJ
Crystal Structure of the S112A/H265A double mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with its substrate HOPDA
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-10-28 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | I 41 2 2 |
格子定数 [Å] | 116.805, 116.805, 87.528 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 82.480 - 1.570 |
R因子 | 0.17627 |
Rwork | 0.175 |
R-free | 0.20234 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2og1 |
結合長の平均二乗偏差(RMSD) [Å] | 0.010 |
結合角の平均二乗偏差(RMSD) [度] | 1.210 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 82.500 | 1.610 |
分解能 [Å] (高) | 1.570 | 1.570 |
独立反射数 | 42069 | |
<I/σ(I)> | 21.2 | 3.5 |
完全性 [%] | 99.1 | 99.1 |
冗長性 | 9.3 | 6.9 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.9 M sodium malonate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |