1N40

Atomic structure of CYP121, a mycobacterial P450

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	P 65 2 2
Unit cell lengths	77.184, 77.184, 263.829
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.060
R-factor	0.1337
Rwork	0.133
R-free	0.15300 *
Structure solution method	MIR
RMSD bond length	0.018
RMSD bond angle	1.940 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.088
High resolution limit [Å]	1.060	1.060
Rmerge	0.092
Number of reflections	185472 *
<I/σ(I)>	6.5
Completeness [%]	88.5	63.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	Mowat, C.G., (2002) Acta Crystallogr., D58, 704. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium MES	0.1 (M)	pH5.0-6.0
2	1	reservoir	ammonium sulfate	1.75-2.50 (M)
3	1	drop	protein	10 (mg/ml)
4	1	drop	Tris-HCl	50 (mM)	pH7.4