2XN8

X-RAY STRUCTURE OF THE SUBSTRATE-FREE MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-24
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	54.365, 76.316, 90.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.300 - 1.640
R-factor	0.14406
Rwork	0.141
R-free	0.21003
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x5l
RMSD bond length	0.023
RMSD bond angle	1.834
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.530	1.730
High resolution limit [Å]	1.640	1.640
Rmerge	0.140	0.370
Number of reflections	46349
<I/σ(I)>	9	2.2
Completeness [%]	99.0	94.3
Redundancy	6.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	277	2.0M AMMONIUM SULFATE, 0.1 M TRIS-HCL, PH 8.5, 4 DEG. CELSIUS