2X5L

X-RAY STRUCTURE OF THE SUBSTRATE-FREE MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125, ALTERNATIVE CRYSTAL FORM

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]	110
Detector technology	CCD
Collection date	2010-01-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	54.480, 74.578, 102.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.220 - 1.480
R-factor	0.15315
Rwork	0.151
R-free	0.20179
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ivy
RMSD bond length	0.024
RMSD bond angle	1.970
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.600	1.560
High resolution limit [Å]	1.480	1.480
Rmerge	0.070	0.550
Number of reflections	66632
<I/σ(I)>	9.5	1.5
Completeness [%]	94.9	71.6
Redundancy	4.1	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.1 M AMMONIUM ACETATE, 0.1 M BIS-TRIS, PH 5.5, 17% PEG 10000 AT 4 C