4P4L

Crystal Structure of Mycobacterium tuberculosis Shikimate Dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	129.703, 132.315, 38.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.312 - 2.009
R-factor	0.2047
Rwork	0.203
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1000200656
RMSD bond length	0.008
RMSD bond angle	1.144
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.066	0.027	0.839
Total number of observations	402870
Number of reflections	44610
<I/σ(I)>	8.2
Completeness [%]	99.4	96.9	98.8
Redundancy	9	8.6	8.9

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.