2INX
Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 2,6-difluorophenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-BM-C |
Synchrotron site | APS |
Beamline | 14-BM-C |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2004-11-18 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.900 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 35.114, 94.887, 72.424 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.400 - 1.500 |
R-factor | 0.19 |
Rwork | 0.185 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2B32 |
RMSD bond length | 0.021 |
RMSD bond angle | 1.906 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.400 | 1.550 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 19274 | |
<I/σ(I)> | 16.1 | 4.4 |
Completeness [%] | 96.8 | 96.7 |
Redundancy | 9 | 8.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | Ammonium sulphate 1.4 M, 2-propanol 6.5% protein concentration 25 mg/ml, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |