5D82

Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y16(Cl-Y)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	35.680, 73.280, 95.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.091 - 1.370
R-factor	0.2021
Rwork	0.201
R-free	0.22330
RMSD bond length	0.007
RMSD bond angle	1.017
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]	58.202	40.091	1.440
High resolution limit [Å]	1.370	4.330	1.370
Rmerge		0.039	0.300
Rmeas	0.058
Rpim	0.025	0.019	0.140
Total number of observations	268163	9459	36086
Number of reflections	51987
<I/σ(I)>	17.5	33.3	4.5
Completeness [%]	97.2	96.1	93
Redundancy	5.2	5.2	5.1

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