8A9P

Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-09
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.395, 66.503, 129.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.560 - 1.630
R-factor	0.1816
Rwork	0.181
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xkr
RMSD bond length	0.006
RMSD bond angle	0.772
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.500	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.048	1.412
Rmeas	0.052
Rpim	0.020	0.613
Number of reflections	60601	2955
<I/σ(I)>	13.9	1.1
Completeness [%]	100.0	98.76
Redundancy	6.6	6.3
CC(1/2)	0.998	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277.15	0.1M sodium Acetate pH4.5, 8% PEG 20,000 , 8% PEG 550MME, 0.25M KBr.