3NBR

Crystal Structure of Ketosteroid Isomerase D38NP39GD99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 65 2 2
Unit cell lengths	60.168, 60.168, 142.585
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.107 - 1.730
R-factor	0.23411
Rwork	0.233
R-free	0.26483
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.026
RMSD bond angle	2.258
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.107	1.820
High resolution limit [Å]	1.730	1.730
Rmerge		0.023
Number of reflections	16748
<I/σ(I)>	30.9	1.4
Completeness [%]	99.9	99.5
Redundancy	19.2	15.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K