4OB6
Complex structure of esterase rPPE S159A/W187H and substrate (S)-Ac-CPA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-10-30 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 95.438, 95.438, 88.297 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.742 - 1.700 |
R-factor | 0.1652 |
Rwork | 0.164 |
R-free | 0.18120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2yh2 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.191 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.742 | 50.000 | 1.760 |
High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
Rmerge | 0.067 | 0.042 | 0.412 |
Number of reflections | 45435 | ||
<I/σ(I)> | 16.2 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 16.7 | 16.6 | 16.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 16% (w/v) PEG 8000, 0.04M KH2PO4, 20% glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |