6UJK

Crystal Structure of a Probable short-chain type dehydrogenase/reductase (Rv1144) from Mycobacterium tuberculosis with bound NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00003
Spacegroup name	C 2 2 21
Unit cell lengths	76.880, 124.070, 95.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 1.200
R-factor	0.1224
Rwork	0.122
R-free	0.13650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pym
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.17rc1_3602)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.960	29.960	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.043	0.032	0.172
Rmeas	0.047	0.034	0.198
Total number of observations	873969
Number of reflections	141537	1738	9985
<I/σ(I)>	23.01	43.07	7.07
Completeness [%]	99.6	99.3	95.8
Redundancy	6.175	6.302	4.12
CC(1/2)	0.999	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	MytuD.00554.a.B1.PW38579 at 23.33 mg/ml was incubated with 5 mM NAD, then was mixed 1:1 with MCSG1 (d9): 25% (w/v) PEG-3350, 0.1 M Tris:HCl, pH = 8.5, 0.2 M NaCl, 20% ethylene glycol cro. Tray: 307357d9, puck: ukh4-4