5NOS
Structure of cyclophilin A in complex with 3-amino-1H-pyridin-2-one
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 | 42.090, 52.490, 89.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.240 - 1.350 |
R-factor | 0.13294 |
Rwork | 0.131 |
R-free | 0.16478 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lud |
RMSD bond length | 0.028 |
RMSD bond angle | 2.395 |
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] | 45.250 | 1.370 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.060 | 0.560 |
Number of reflections | 43795 | 2053 |
<I/σ(I)> | 14.5 | 2.5 |
Completeness [%] | 99.2 | 96 |
Redundancy | 5.1 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 279.15 | PEG 8000, Tris-HCl |