4P4G

Crystal Structure of Mycobacterium tuberculosis Shikimate Dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	43.467, 75.553, 129.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.210 - 1.700
R-factor	0.1864
Rwork	0.185
R-free	0.22810
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.103
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.088	0.037	0.608
Total number of observations	656357
Number of reflections	47838
<I/σ(I)>	9.8
Completeness [%]	99.1	100	89.9
Redundancy	7.3	7.8	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	0.08 M sodium citrate pH 6.2, 1.54 M (NH4)2SO4, 2.7 % 1,6-hexanediol, 0.1 M guanidine HCl