6UPI

Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	1
Spacegroup name	P 65 2 2
Unit cell lengths	77.370, 77.370, 261.973
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.836 - 1.808
R-factor	0.1865
Rwork	0.185
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wp2
Data reduction software	HKL-2000
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]	46.836	50.000	1.840
High resolution limit [Å]	1.808	4.910	1.810
Rmerge	0.119	0.062	0.969
Number of reflections	42901	2473	2077
<I/σ(I)>	5.2
Completeness [%]	98.3	98.9	97.7
Redundancy	6.9	6.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	279.2	1.95 M ammonium sulfate, 100 mM MES