4FNB

Crystal structure of the Mtb enoyl CoA isomerase (Rv0632c) in complex with hydroxybutyrl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 63 2 2
Unit cell lengths	70.136, 70.136, 151.557
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.070 - 1.800
R-factor	0.189
Rwork	0.187
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4FN7 subunit A
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	d*TREK (9.9L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.070	35.070	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.062	0.033	0.351
Number of reflections	20872
<I/σ(I)>	14	31.1	2.2
Completeness [%]	98.3	99	88.2
Redundancy	5.96	6.86	2.24

Crystallization Conditions

crystal ID	method	pH	temperature	details
1