5TJZ

Structure of 4-Hydroxytetrahydrodipicolinate Reductase from Mycobacterium tuberculosis with NADPH and 2,6 Pyridine Dicarboxylic Acid

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	2014-08-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 62 2 2
Unit cell lengths	67.157, 67.157, 251.325
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.1486
Rwork	0.148
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c3v
RMSD bond length	0.019
RMSD bond angle	2.036
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.054	0.040	0.537
Number of reflections	52243
<I/σ(I)>	11.4
Completeness [%]	95.1	87.3	97.8
Redundancy	7.6	7.9	4.3
CC(1/2)		0.997	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Sodium Chloride, 0.1 M Bis-Tris pH 6.5, 1.5 M Ammonium Sulfate