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