5WP2

1.44 Angstrom crystal structure of CYP121 from Mycobacterium tuberculosis in complex with substrate and CN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	77.856, 77.856, 263.615
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.581 - 1.439
R-factor	0.1802
Rwork	0.179
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n40
RMSD bond length	0.007
RMSD bond angle	0.906
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.440	3.100	1.440
Rmerge	0.105	0.087	0.961
Rmeas	0.108	0.088	0.990
Rpim	0.022	0.016	0.230
Total number of observations	1690455
Number of reflections	86668
<I/σ(I)>	6.9
Completeness [%]	100.0	99.9	99.9
Redundancy	19.5	26.6	17.2
CC(1/2)		0.999	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	100 mM MES, pH 6, 2 M ammonium sulfate