4KZP

Crystal Structure of a Putative Short Chain Dehydrogenase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977740
Spacegroup name	P 1 21 1
Unit cell lengths	85.700, 86.070, 92.330
Unit cell angles	90.00, 103.40, 90.00

Refinement procedure

Resolution	46.430 - 1.680
R-factor	0.17769
Rwork	0.176
R-free	0.20526
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qlj
RMSD bond length	0.010
RMSD bond angle	1.267
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.052	0.018	0.460
Number of reflections	146223
<I/σ(I)>	20.1	59.06	2.94
Completeness [%]	98.4	97.3	90

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	25% PEG3350, 0.1M BisTris-HCl, pH=6.5 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 289K