3KE7

Crystal structure of putative ketosteroid isomerase (YP_001303366.1) from Parabacteroides distasonis ATCC 8503 at 1.45 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97805,0.97862
Spacegroup name	C 1 2 1
Unit cell lengths	74.660, 60.897, 52.280
Unit cell angles	90.00, 102.30, 90.00

Refinement procedure

Resolution	27.077 - 1.450
R-factor	0.153
Rwork	0.152
R-free	0.18200
Structure solution method	MAD
RMSD bond length	0.019
RMSD bond angle	1.644
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.077	27.080	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.065	0.053	0.354
Total number of observations		1005	6406
Number of reflections	39881
<I/σ(I)>	9.8	12	2.1
Completeness [%]	98.5	95.5	97
Redundancy	2.2	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	2.4000M (NH4)2SO4, 0.1M Bicine pH 9.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K