8C9I

Cytochrome P450 CYP141A1 (Rv3121) from Mycobacterium tuberculosis

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	2019-09-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	95.019, 95.019, 264.785
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.290 - 2.050
R-factor	0.2078
Rwork	0.207
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.616
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.300	2.120
High resolution limit [Å]	2.050	2.050
Rmeas	0.120	1.580
Rpim	0.030	0.360
Number of reflections	45347	3784
<I/σ(I)>	12	1.7
Completeness [%]	96.0	85.6
Redundancy	19.3	18.5
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.01 M cobalt (II) chloride hexahydrate 0.2 M magnesium chloride hexahydrate 0.1 M bis-tris propane pH 8.0 22.5% v/v PEG smear medium 2% v/v/ glycerol