7DML
OXA-48 carbapenemase in complex with (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 195 |
Detector technology | PIXEL |
Collection date | 2019-12-10 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.455, 105.865, 94.118 |
Unit cell angles | 90.00, 107.81, 90.00 |
Refinement procedure
Resolution | 19.809 - 1.936 |
R-factor | 0.1389 |
Rwork | 0.138 |
R-free | 0.17200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6p98 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.810 | 2.010 |
High resolution limit [Å] | 1.936 | 1.940 |
Number of reflections | 79729 | 79729 |
<I/σ(I)> | 20.8 | |
Completeness [%] | 98.3 | |
Redundancy | 6.7 | |
CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5, 5% 1-butanol, 11-17% (v/v) Polyethylene glycol 8000 |