7NB5
Structure of EstD11 S144A in complex with naproxen p-nitrophenol ester
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 | 2020-11-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 47.999, 89.705, 125.762 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.360 - 2.130 |
| R-factor | 0.17027 |
| Rwork | 0.167 |
| R-free | 0.22773 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7at0 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.237 |
| 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] | 44.840 | 2.190 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Rmerge | 0.067 | 0.231 |
| Rpim | 0.027 | 0.090 |
| Number of reflections | 15581 | 1265 |
| <I/σ(I)> | 18.2 | 8.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.7 | |
| CC(1/2) | 0.998 | 0.989 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | Sodium formate 3.2M and citrate pH 5 0.1M |
