4IPS

Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-31
Detector	ADSC QUANTUM 315
Wavelength(s)	0.8726
Spacegroup name	P 65 2 2
Unit cell lengths	77.300, 77.300, 261.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.570 - 1.200
R-factor	0.1588
Rwork	0.158
R-free	0.17100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	FFT
Refinement software	BUSTER (2.8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000	1.270
High resolution limit [Å]	1.200	1.200
Rmerge	0.042	0.281
Completeness [%]	99.2	96.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	Ammonium Sulfate 2.2 M, Na Mes 0.1 M, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 277K