3BB9

Crystal structure of a putative ketosteroid isomerase (sfri_1973) from shewanella frigidimarina ncimb 400 at 1.80 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9537, 0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	42.558, 113.820, 137.132
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.361 - 1.800
R-factor	0.178
Rwork	0.175
R-free	0.22800
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.550
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.361	29.361	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.100	0.038	0.833
Total number of observations		2550	13221
Number of reflections	61505
<I/σ(I)>	6.4	15.9	0.9
Completeness [%]	98.1	97.4	92.3
Redundancy	3.4	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	NANODROP, 0.2M K/Na Tartrate, 20.0% PEG 3350, No Buffer pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K