8GCT
XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 6 ms
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SLAC LCLS BEAMLINE MFX |
Synchrotron site | SLAC LCLS |
Beamline | MFX |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2020-10-11 |
Detector | SLAC ePix10k 2M |
Wavelength(s) | 1.26 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 80.440, 98.810, 112.010 |
Unit cell angles | 90.00, 108.67, 90.00 |
Refinement procedure
Resolution | 20.530 - 2.750 |
R-factor | 0.217 |
Rwork | 0.215 |
R-free | 0.25960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6b5x |
RMSD bond length | 0.002 |
RMSD bond angle | 0.517 |
Data reduction software | CrystFEL |
Data scaling software | CrystFEL |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.530 | 2.900 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 3.540 | |
Number of reflections | 43284 | 4344 |
<I/σ(I)> | 4.11 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 144 | |
CC(1/2) | 0.960 | 0.150 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 293 | 2.4 M ammonium phosphate |