7NQO

Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21

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	2018-12-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 65 2 2
Unit cell lengths	77.924, 77.924, 264.042
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.380 - 1.600
R-factor	0.1681
Rwork	0.167
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n40
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.382	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.170	0.725
Rmeas	0.175	0.747
Rpim	0.041	0.174
Number of reflections	63724	6252
<I/σ(I)>	7.3	0.4
Completeness [%]	100.0	100
Redundancy	18.5	18
CC(1/2)	0.997	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	3.5 M Ammonium sulphate, 1 M MES