4TZT

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ENOYL REDUCTASE (INHA) COMPLEXED WITH N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL- 5-OXOPYRROLIDINE-3-CARBOXAMIDE

Replaces:  2H7P

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]	100
Detector technology	CCD
Collection date	2006-02-22
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1159
Spacegroup name	P 62 2 2
Unit cell lengths	97.782, 97.782, 141.125
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.340 - 1.860
R-factor	0.1413
Rwork	0.140
R-free	0.16840
RMSD bond length	0.012
RMSD bond angle	1.316
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.341	1.980
High resolution limit [Å]	1.860	1.860
Rmerge	0.129	0.420
Number of reflections	33284
<I/σ(I)>	5.8	2.3
Completeness [%]	97.9	96.4
Redundancy	4.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	10% MPD, 50mM Na Citrate pH 6.5, 100 mM Hepes pH 7.2