3IW1

Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with androstenedione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-01
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	59.826, 85.741, 89.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.750 - 2.000
R-factor	0.16341
Rwork	0.161
R-free	0.21477
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3ivy
RMSD bond length	0.016
RMSD bond angle	1.536
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.089	0.323
Number of reflections	30031
<I/σ(I)>	11.4	3.5
Completeness [%]	99.0	87.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Crystallization was refined to two different conditions, both consisting of MgCl2 with 0.1 M HEPES (either pH 7.0 or 7.5) and 20% PEG 6000 or 25% PEG 3350, respectively., VAPOR DIFFUSION, SITTING DROP, temperature 277K