6GEQ

Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 14a

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	2018-02-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	77.447, 77.447, 264.034
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.010 - 1.600
R-factor	0.1739
Rwork	0.172
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n4g
RMSD bond length	0.006
RMSD bond angle	0.846
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.010	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.159	0.518
Rmeas	0.164
Rpim	0.038	0.123
Number of reflections	62925	6138
<I/σ(I)>	11.03	2.64
Completeness [%]	99.4	99.63
Redundancy	18.2	18.6
CC(1/2)	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	800 nL drops with protein-to-mother liquor at a ratio of 1 to 1, by vapour diffusion in 1.5 to 2.1 M ammonium sulfate and 0.1 M sodium MES, or Cacodylate from pH 5.5 to 6.15