8AMO

Crystal structure of M. tuberculosis CYP143

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.972
Spacegroup name	P 1
Unit cell lengths	42.210, 48.530, 54.150
Unit cell angles	111.65, 99.50, 109.34

Refinement procedure

Resolution	27.780 - 1.400
R-factor	0.171
Rwork	0.170
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dxy
RMSD bond length	0.006
RMSD bond angle	0.875
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MoRDa
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.780	27.780	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmeas	0.068	0.025	9.768
Number of reflections	62494	774	4500
<I/σ(I)>	14.03	55.89	0.19
Completeness [%]	88.8	97.5	86.6
Redundancy	7.5	7.7	7.4
CC(1/2)	1.000	1.000	0.243

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M NaCl, 0.1 M BisTris, 18% (w/v) PEG 3350