4OQ7
Predicting protein conformational response in prospective ligand discovery.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.350, 70.270, 102.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.025 - 1.890 |
| R-factor | 0.1771 |
| Rwork | 0.175 |
| R-free | 0.21680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.396 |
| Data reduction software | xia2 |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1565) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.025 | 1.940 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.071 | 0.615 |
| Number of reflections | 29781 | |
| <I/σ(I)> | 14.5 | 2.1 |
| Completeness [%] | 99.6 | 99 |
| Redundancy | 3.9 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | CRYSTAL GROWN IN EQUAL VOLUME OF 100MM KPI BUFFER (PH 6.0) AND 25% MPD, VAPOR DIFFUSION, HANGING DROP |
