6UPG

Crystal structure of Mycobacterium tuberculosis CYP121 in complex with cYF-4-OMe

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	2019-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 65 2 2
Unit cell lengths	77.460, 77.460, 262.588
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.919 - 1.393
R-factor	0.1857
Rwork	0.185
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wp2
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.15.2_3472)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.410
High resolution limit [Å]	1.390	3.770	1.390
Rmerge	0.128	0.097	0.389
Rmeas	0.132	0.099	0.399
Rpim	0.029	0.022	0.087
Total number of observations	1898703
Number of reflections	93972	5274	3961
<I/σ(I)>	4.8
Completeness [%]	99.2	99.9	85.5
Redundancy	20.2	20.4	19.3
CC(1/2)		0.996	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		279.2	1.95 M ammonium sulfate, 100 mM MES, pH 5.1-5.3