4FND

Crystal structure of the Mtb enoyl CoA isomerase in complex with hydroxyhexanoyl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2010-07-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 63 2 2
Unit cell lengths	77.018, 77.018, 135.595
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.509 - 1.850
R-factor	0.1979
Rwork	0.196
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4FN7 chain A
RMSD bond length	0.006
RMSD bond angle	0.985
Data reduction software	d*TREK (9.9L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.550	47.550	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.076	0.036	0.455
Total number of observations		21276	17444
Number of reflections	21023
<I/σ(I)>	12.4	34.5	3.6
Completeness [%]	99.9	99.7	100
Redundancy	9.4	8.95	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	2.2M ammonium sulfate, 0.1M HEPES 7.0, and 10% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K