5TJY

Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Mycobacterium tuberculosis with 2,6 Pyridine Dicarboxylic Acid and NADH

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	2014-08-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 62 2 2
Unit cell lengths	66.421, 66.421, 249.363
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.400
R-factor	0.148
Rwork	0.146
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c3v
RMSD bond length	0.017
RMSD bond angle	1.914
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.102	0.031	0.813
Rmeas	0.105
Rpim	0.023
Total number of observations	282237
Number of reflections	13744
<I/σ(I)>	7.3
Completeness [%]	99.9	99.4	100
Redundancy	20.5	18.3	20.7
CC(1/2)		0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	50 mM Ammonium Sulfate, 50 mM Bis-Tris pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH)