5KP1

Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y16(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	2014-04-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	P 1
Unit cell lengths	50.420, 55.590, 55.570
Unit cell angles	79.73, 89.77, 89.79

Refinement procedure

Resolution	24.071 - 1.218
R-factor	0.1673
Rwork	0.166
R-free	0.18540
RMSD bond length	0.013
RMSD bond angle	1.314
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall
Low resolution limit [Å]	24.071
High resolution limit [Å]	1.218
Rmerge	0.052
Number of reflections	158414
<I/σ(I)>	17.5
Completeness [%]	89.2
Redundancy	5.2

Crystallization Conditions

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