3ZQZ
CRYSTAL STRUCTURE OF ANCE IN COMPLEX WITH A SELENIUM ANALOGUE OF CAPTOPRIL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-05-05 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | H 3 |
| Unit cell lengths | 173.797, 173.797, 100.795 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 86.900 - 2.350 |
| R-factor | 0.20577 |
| Rwork | 0.204 |
| R-free | 0.23756 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x8z |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.876 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.970 | 2.480 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.080 | 0.530 |
| Number of reflections | 44663 | |
| <I/σ(I)> | 11.5 | 1.6 |
| Completeness [%] | 94.7 | 72.1 |
| Redundancy | 4 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 100 MM HEPES 7.5, 1.3 M SODIUM CITRATE. |
