6GEO

Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 10j

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	77.807, 77.807, 264.053
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.160 - 1.500
R-factor	0.1641
Rwork	0.163
R-free	0.18340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n4g
RMSD bond length	0.014
RMSD bond angle	1.351
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]	47.160	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.074	0.317
Rmeas	0.076
Rpim	0.018	0.088
Number of reflections	76715	7491
<I/σ(I)>	22	5.45
Completeness [%]	98.6	99.59
Redundancy	18	13.8
CC(1/2)	0.999	0.972

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 2.1 M ammonium sulfate and 0.1 M sodium MES, or Cacodylate from pH 5.5 to 6.15