5QAS
OXA-48 IN COMPLEX WITH COMPOUND 23b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.984003 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 88.778, 108.080, 124.379 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.160 - 1.900 |
Rwork | 0.191 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | : 5dtk |
RMSD bond length | 0.004 |
RMSD bond angle | 0.671 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.160 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.128 | 0.543 |
Rmeas | 0.140 | 0.590 |
Number of reflections | 53284 | |
<I/σ(I)> | 7.7 | 2.16 |
Completeness [%] | 99.1 | |
Redundancy | 6 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M HEPES pH 7.5, 8-11% PEG 8000 and 4-8% 1-butanol |