5MPV

Crystal structure of a Mycobacterium tuberculosis chorismate mutase optimized for high autonomous activity by directed evolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953723
Spacegroup name	P 64
Unit cell lengths	54.587, 54.587, 63.217
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.270 - 1.490
R-factor	0.1911
Rwork	0.190
R-free	0.21875
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1a
RMSD bond length	0.020
RMSD bond angle	1.892
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.270	1.496
High resolution limit [Å]	1.488	1.488
Rmeas	0.056	2.806
Number of reflections	16797
<I/σ(I)>	15.01	0.33
Completeness [%]	95.5	82.9
Redundancy	6.2	2.2
CC(1/2)	0.999	0.332

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% PEG MME 2000, 0.2 M trimehylamino-N-oxide, 0.1 M Tris. Microseeding.