5D83

Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y32(Cl-Y)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.10
Spacegroup name	P 21 21 21
Unit cell lengths	34.900, 72.760, 94.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.467 - 1.700
R-factor	0.1988
Rwork	0.196
R-free	0.24840
RMSD bond length	0.006
RMSD bond angle	1.004
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.753	31.650	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.030	0.467
Rmeas	0.062
Rpim	0.024	0.013	0.190
Total number of observations	185846	5934	27339
Number of reflections	27352
<I/σ(I)>	17.6	38.1	4.2
Completeness [%]	99.7	95.1	100
Redundancy	6.8	6.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	1.1-1.4M ammounium sulfate, 40mM potassium phosphate, 3-6% isopropanol