8GCV

XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals

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	79.640, 98.090, 110.880
Unit cell angles	90.00, 108.45, 90.00

Refinement procedure

Resolution	22.140 - 2.200
R-factor	0.2216
Rwork	0.220
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b5x
RMSD bond length	0.008
RMSD bond angle	1.023
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]	22.140	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.230
Number of reflections	83447	8251
<I/σ(I)>	4.38
Completeness [%]	100.0
Redundancy	453
CC(1/2)		0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	2.4 M ammonium phosphate