3VGN
Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 3-fluoro-4-nitrophenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL1-5 |
| Synchrotron site | SSRL |
| Beamline | BL1-5 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-07-16 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 0.82656 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 35.483, 72.315, 95.282 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.250 - 1.300 |
| R-factor | 0.1717 |
| Rwork | 0.169 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fzw |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.528 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.000 | 35.000 | 1.350 |
| High resolution limit [Å] | 1.300 | 2.800 | 1.300 |
| Rmerge | 0.076 | 0.050 | 0.738 |
| Number of reflections | 55738 | ||
| <I/σ(I)> | 10.3 | ||
| Completeness [%] | 91.3 | 97.6 | 78.7 |
| Redundancy | 4.1 | 4.2 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1.4M Ammonium sulphate, 6-7% 2-propanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
