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 |
