3IPT

Crystal Structure of Ketosteroid Isomerase Y16S/D40N from Pseudomonas putida with Bound Equilenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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	2008-11-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.694, 72.401, 81.328
Unit cell angles	90.00, 91.16, 90.00

Refinement procedure

Resolution	43.408 - 1.632
R-factor	0.2089
Rwork	0.207
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 2PZV
RMSD bond length	0.031
RMSD bond angle	2.696
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.410
High resolution limit [Å]	1.630	1.630
Rmerge	0.166	0.166
Number of reflections	60155
<I/σ(I)>	9.7	9.7
Completeness [%]	82.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	0.9 M ammonium sulfate, 40 mM potassium phosphate, pH 7.2, hanging drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP