3Q0G

Crystal Structure of the Mycobacterium tuberculosis Crotonase Bound to a Reaction Intermediate Derived from Crotonyl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97950
Spacegroup name	P 21 21 2
Unit cell lengths	101.640, 133.170, 133.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 2.380
R-factor	0.23588
Rwork	0.233
R-free	0.28783
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mj3
RMSD bond length	0.016
RMSD bond angle	1.296
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.440
High resolution limit [Å]	2.380	6.440	2.380
Rmerge	0.100	0.041	0.489
Number of reflections	70756
<I/σ(I)>	7.8	44.15	3.41
Completeness [%]	98.3	95.6	97.6
Redundancy	3.9	4.3	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	20% PEG3350, 0.2 M LiCl, and 20% glycerol, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K