4WEC

Crystal structure of a 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)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	68.900, 96.640, 81.540
Unit cell angles	90.00, 101.94, 90.00

Refinement procedure

Resolution	41.330 - 1.550
R-factor	0.1667
Rwork	0.165
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iy8 modified with CCP4 program CHAINSAW
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (3.15)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.051	0.017	0.488
Rmeas	0.060	0.020	0.571
Total number of observations	546099
Number of reflections	147821	1668	10777
<I/σ(I)>	17.16	53.22	2.98
Completeness [%]	97.7	94.8	96.5
Redundancy	3.7		3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	EmeraldBio JCSG+ screen E9: 1.6 M Magnesium sulfate, 0.1 M MES pH 6.5; MysmA.00391.b.A1.PS00660 at 21.3mg/ml; cryo: 25% ethylene glycol; tray 236637e9, puck vsr8-15