7R1I

Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	137.943, 69.466, 144.901
Unit cell angles	90.00, 94.14, 90.00

Refinement procedure

Resolution	144.520 - 2.240
R-factor	0.2041
Rwork	0.202
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xn8
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.520	2.290
High resolution limit [Å]	2.240	2.240
Rmerge	0.079	0.597
Rmeas	0.094	0.709
Rpim	0.051	0.379
Number of reflections	66030	4386
<I/σ(I)>	8.5	1.7
Completeness [%]	99.9	100
Redundancy	3.4
CC(1/2)	0.997	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 MES pH 5.5-6.7, 1.7M Ammonium