3TY1

Crystal structure of a putative aldose 1-epimerase (KPN_04629) from Klebsiella pneumoniae subsp. pneumoniae MGH 78578 at 1.90 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97932,0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	124.033, 119.953, 103.015
Unit cell angles	90.00, 106.72, 90.00

Refinement procedure

Resolution	29.698 - 1.900
R-factor	0.1598
Rwork	0.158
R-free	0.19310
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.667
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.698	29.698	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge		0.038	0.561
Total number of observations		4568	31646
Number of reflections	113332
<I/σ(I)>	9.8	24.9	2.3
Completeness [%]	99.9	95.2	100
Redundancy	3.8	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	40.00% 2-methyl-2,4-pentanediol, 0.20M ammonium sulfate, 0.1M TRIS pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K