4NIM

Crystal Structure of a Short Chain Dehydrogenase from Brucella melitensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	I 41 2 2
Unit cell lengths	118.210, 118.210, 85.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.1558
Rwork	0.154
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ybv
RMSD bond length	0.014
RMSD bond angle	1.509
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.060	0.020	0.487
Number of reflections	27974	353	2047
<I/σ(I)>	27.64	81.23	4.95
Completeness [%]	99.2	94.1	99.7
Redundancy	9.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	289	JCSG+(d3): 50% PEG-200, 100mM Sodium phosphate dibasic/ potassium phosphate monobasic, pH 6.2, 200mM NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 289K