1EA1

Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-07-15
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 21 21 21
Unit cell lengths	46.186, 84.258, 109.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 2.210
R-factor	0.2 *
Rwork	0.204
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e9x
RMSD bond length	0.007
RMSD bond angle	20.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (1.0)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.103 *	0.465 *
Total number of observations	109615 *
Number of reflections	37242
<I/σ(I)>	9.7	2
Completeness [%]	95.0	84.9
Redundancy	2.9	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	22 *	20% PEG 4000, 10% ISOPROPANOL, 0.1 M HEPES, PH=7.5, 4-PHENYLIMIDAZOLE IN SATURATING CONCENTRATION FLUCONAZOLE WAS INTRODUCED INTO THE BINDING SITE BY REPLACEMENT OF 4-PHENYLIMIDAZOLE USING CRYSTAL SOAKING PROCEDURE., pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.2 (mM)
2	1	drop	Tris-HCl	20 (mM)
3	1	drop		250 (mM)
4	1	drop	EDTA	0.5 (mM)
5	1	reservoir	PEG4000	20 (%)
6	1	reservoir	isopropanol	10 (%)
7	1	reservoir	HEPES	0.1 (M)