7ZLT

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	2019-07-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	135.973, 68.440, 144.458
Unit cell angles	90.00, 93.83, 90.00

Refinement procedure

Resolution	61.110 - 1.900
R-factor	0.1853
Rwork	0.184
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xn8
RMSD bond length	0.007
RMSD bond angle	0.851
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]	67.830	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.070	0.911
Rpim	0.045	0.606
Number of reflections	104257	4874
<I/σ(I)>	7.7	1.2
Completeness [%]	99.6	95.03
Redundancy	3.3	3.2
CC(1/2)	0.996	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277.15	0.1M MES pH 6.2, 1.9M Ammonium Sulphate