3RGR
Crystal structure of ketosteroid isomerase M116A from Pseudomonas putida
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.097 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 35.820, 94.723, 72.391 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.500 - 1.594 |
R-factor | 0.18098 |
Rwork | 0.179 |
R-free | 0.22535 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cpo |
RMSD bond length | 0.022 |
RMSD bond angle | 1.989 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.195 | 36.195 | 1.680 |
High resolution limit [Å] | 1.594 | 5.040 | 1.594 |
Rmerge | 0.027 | 0.566 | |
Number of reflections | 16562 | ||
<I/σ(I)> | 14.1 | 19.8 | 1.3 |
Completeness [%] | 98.0 | 99.4 | 87.3 |
Redundancy | 4 | 4 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 298 | 1 M ammonium sulfate, 40 mM potassium phosphate pH 7.2, 1 mM EDTA, 2 mM DTT, VAPOR DIFFUSION, SITTING DROP, temperature 298K |