8CKN

Cytochrome P450 CYP143A1 (Rv1785c) from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	77
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	42.202, 48.734, 54.045
Unit cell angles	112.09, 98.85, 109.11

Refinement procedure

Resolution	37.830 - 1.540
R-factor	0.1649
Rwork	0.164
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.820
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.830	1.595
High resolution limit [Å]	1.540	1.540
Rmeas	0.030	0.085
Rpim	0.020	0.046
Number of reflections	51050	4931
<I/σ(I)>	69.3	23.12
Completeness [%]	96.4	92.48
Redundancy	3.4	3.3
CC(1/2)	1.000	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.15 M Magnesium acetate tetrahydrate 0.1 M Sodium citrate 20% v/v PEG Smear Broad pH 5.6