4XIH

Crystal structure of the R116A mutant AhpE from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	I 4
Unit cell lengths	147.260, 147.260, 33.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.000 - 2.250
R-factor	0.2104
Rwork	0.209
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x0x
RMSD bond length	0.005
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.000		2.310
High resolution limit [Å]	2.250	10.050	2.250
Rmerge	0.098	0.035	0.816
Rmeas	0.111	0.039	0.932
Total number of observations	74903
Number of reflections	17069	201	1105
<I/σ(I)>	10.93	28.24	1.83
Completeness [%]	97.5	86.3	87
Redundancy	2.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5 M Na-malonate, 0.1 M Na-acetate, pH 4.5