6WV4
Human VKOR C43S with warfarin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 43.299, 49.346, 288.695 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.641 - 3.012 |
| R-factor | 0.2704 |
| Rwork | 0.269 |
| R-free | 0.29210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b3p |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.684 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.350 | 49.350 | 3.190 |
| High resolution limit [Å] | 3.010 | 9.030 | 3.010 |
| Rmerge | 0.272 | 0.065 | 1.309 |
| Rmeas | 0.309 | 0.074 | 1.502 |
| Rpim | 0.143 | 0.035 | 0.713 |
| Total number of observations | 51175 | 1888 | 7683 |
| Number of reflections | 11474 | 464 | 1763 |
| <I/σ(I)> | 4.6 | 13.8 | 1.3 |
| Completeness [%] | 90.0 | 85.9 | 88.4 |
| Redundancy | 4.5 | 4.1 | 4.4 |
| CC(1/2) | 0.983 | 0.997 | 0.201 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6.5 | 295 | 25-33% PEG400, 185-220 mM potassium formate, 0.1 M MES, pH 6.5 |
