6ZBO
HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.119, 75.151, 127.215 |
| Unit cell angles | 90.00, 95.31, 90.00 |
Refinement procedure
| Resolution | 53.710 - 1.790 |
| R-factor | 0.1817 |
| Rwork | 0.180 |
| R-free | 0.20630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hqr |
| Data reduction software | xia2 (0.5.900) |
| Data scaling software | DIALS (1.14.11) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.19.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.130 | 63.170 | 1.820 |
| High resolution limit [Å] | 1.790 | 4.860 | 1.790 |
| Rmeas | 0.056 | 0.037 | 1.521 |
| Rpim | 0.021 | 0.014 | 0.565 |
| Total number of observations | 937925 | 50826 | 46548 |
| Number of reflections | 134388 | 7014 | 6533 |
| <I/σ(I)> | 15 | 49.5 | 1.1 |
| Completeness [%] | 98.5 | 99.8 | 97.1 |
| Redundancy | 7 | 7.2 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.2M Potassium thiocyanate pH 7, 21% PEG 3350, Sitting drop (300 nL), protein-to-well ratio 2:1, 298K |
