6UBQ

Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K

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	PIXEL
Collection date	2016-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.78719
Spacegroup name	P 21 21 21
Unit cell lengths	36.209, 74.316, 95.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.644 - 1.299
R-factor	0.1528
Rwork	0.152
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vsy
RMSD bond length	0.008
RMSD bond angle	0.963
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.160	37.160	1.320
High resolution limit [Å]	1.299	7.120	1.299
Rmerge	0.062	0.021	1.972
Rmeas	0.064	0.022	2.058
Rpim	0.018	0.007	0.577
Number of reflections	64423	478	3045
<I/σ(I)>	19.4
Completeness [%]	99.8	99.6	97.4
Redundancy	13.2	12	12.4
CC(1/2)	0.995	0.977	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE