7EPO
Ketosteroid Isomerase KSI with 5-nitrobenzoxazole (5NBI)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 59.636, 59.636, 69.499 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.210 - 2.350 |
| R-factor | 0.1987 |
| Rwork | 0.193 |
| R-free | 0.25740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7epn |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.829 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.390 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rpim | 0.019 | 0.424 |
| Number of reflections | 6258 | 312 |
| <I/σ(I)> | 39.77 | 1.29 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 18.4 | 15 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 0.2 M Sodium acetate trihydrate, 0.1 M Tris, pH 8.5, 30% (w/v) PEG 3000 |
