5NOV
Structure of cyclophilin A in complex with hexahydropyrimidine-2-thione
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-18 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.980, 52.160, 88.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.940 - 2.000 |
| R-factor | 0.209 |
| Rwork | 0.206 |
| R-free | 0.26492 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lud |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.714 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.950 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.130 | 0.450 |
| Number of reflections | 13084 | 960 |
| <I/σ(I)> | 8.2 | 3.3 |
| Completeness [%] | 98.1 | 98.6 |
| Redundancy | 4.7 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 279.15 | PEG 8000, Tris-HCl |
