8AMQ

Crystal structure of the complex CYP143-FdxE from M. tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 1
Unit cell lengths	53.200, 54.354, 69.037
Unit cell angles	67.71, 77.21, 61.63

Refinement procedure

Resolution	27.150 - 1.600
R-factor	0.1782
Rwork	0.177
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8amp
RMSD bond length	0.046
RMSD bond angle	1.850
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.150	27.150	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmeas	0.147	0.080	3.031
Number of reflections	78791	915	5469
<I/σ(I)>	4.7	17.37	0.33
Completeness [%]	94.8	97.2	89
Redundancy	3.5	3.4	3.2
CC(1/2)	0.994	0.989	0.120

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.01 M Nickel(II) chloride hexahydrate, 0.1 M Tris, 20% (w/v) PEG 2000MME