4FJW

Crystal Structure of the apo form of the E131Q Mtb crotonase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2011-12-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	134.701, 134.044, 101.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.063 - 2.200
R-factor	0.2117
Rwork	0.209
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pzk
RMSD bond length	0.007
RMSD bond angle	1.028
Data reduction software	d*TREK (9.9L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.850	28.850	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.102	0.043	0.463
Total number of observations		17124	15009
Number of reflections	46083
<I/σ(I)>	6.1	18.4	2
Completeness [%]	98.3	95.6	98.7
Redundancy	3.38	3.6	3.25

Crystallization Conditions

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