1N4G

Structure of CYP121, a Mycobacterial P450, in Complex with Iodopyrazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2002-06-15
Detector	MARRESEARCH
Wavelength(s)	0.9
Spacegroup name	P 65 2 2
Unit cell lengths	78.717, 78.717, 268.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 1.800
R-factor	0.20573
Rwork	0.205
R-free	0.21700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n40
RMSD bond length	0.024 *
RMSD bond angle	2.350 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.072
Number of reflections	44862
<I/σ(I)>	8.1
Completeness [%]	95.9 *	90.6

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