6XQR
OXA-48 bound by Compound 2.2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-06-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.999957 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 122.561, 122.561, 161.284 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.550 - 2.200 |
R-factor | 0.1696 |
Rwork | 0.168 |
R-free | 0.20370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hbr |
RMSD bond length | 0.003 |
RMSD bond angle | 0.571 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.240 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.121 | 0.749 |
Rmeas | 0.125 | 0.769 |
Rpim | 0.028 | 0.172 |
Number of reflections | 36903 | 1808 |
<I/σ(I)> | 30.1 | 5.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 19 | 19.4 |
CC(1/2) | 0.963 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 0.1 M TRIS 8.5 pH, 25 %v/v PEG 550 MME |