3Q0J

Crystal Structure of the Mycobacterium tuberculosis Crotonase in complex with the Inhibitor AcetoacetylCoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-07-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 21 21 2
Unit cell lengths	98.962, 134.701, 134.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.420 - 2.400
R-factor	0.19951
Rwork	0.198
R-free	0.22809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mj3
RMSD bond length	0.007
RMSD bond angle	1.042
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]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.096	0.030	0.478
Number of reflections	70073
<I/σ(I)>	11.2	45.67	3.89
Completeness [%]	98.8	92	99.9
Redundancy	3.5	3.5	3.4

Crystallization Conditions

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