4P4N

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	2012-10-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	128.568, 132.696, 38.612
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.168 - 1.950
R-factor	0.1883
Rwork	0.186
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p4g
RMSD bond length	0.007
RMSD bond angle	1.120
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	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.057	0.037	0.175
Total number of observations	217954
Number of reflections	49226
<I/σ(I)>	15
Completeness [%]	99.3	97.9	98.7
Redundancy	4.4	4.3	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	0.1 M sodium citrate pH 6.2, 1.65 M (NH4)2SO4, 2.7 % 1,6-hexanediol, 0.1 M guanidine HCl