7AT4
Structure of EstD11 in complex with Naproxen
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 | 2020-05-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 48.172, 90.604, 126.251 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.048 - 1.700 |
| Rwork | 0.156 |
| R-free | 0.19080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7at0 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.712 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.300 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.109 | 0.950 |
| Rpim | 0.031 | 0.277 |
| Number of reflections | 30890 | 1652 |
| <I/σ(I)> | 18.9 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.2 | 12.6 |
| CC(1/2) | 0.999 | 0.910 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 3.2M Sodium formate + 0.1M citrate pH 5 |
