7NQM

Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10

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	76.626, 76.626, 261.788
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.360 - 1.600
R-factor	0.1648
Rwork	0.164
R-free	0.18850
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]	66.361	1.660
High resolution limit [Å]	1.598	1.598
Rmerge	0.092	0.832
Rmeas	0.094	0.854
Rpim	0.022	0.194
Number of reflections	60608	5826
<I/σ(I)>	15.3	1.2
Completeness [%]	98.8	97.8
Redundancy	18.9	18.9
CC(1/2)	0.999	0.918

Crystallization Conditions

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