7AT3
Structure of EstD11 in complex with Naproxen and methanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.054, 80.487, 145.055 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.660 - 1.400 |
| R-factor | 0.1634 |
| Rwork | 0.162 |
| R-free | 0.18590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7at0 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.417 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.350 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.100 | 1.155 |
| Rpim | 0.034 | 0.383 |
| Number of reflections | 111559 | 5471 |
| <I/σ(I)> | 10.5 | 1.7 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 9.6 | 9.8 |
| CC(1/2) | 0.998 | 0.660 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 3.2M Sodium formate + 0.1M citrate pH 5 |
