6UCY

Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 250 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	250
Detector technology	PIXEL
Collection date	2016-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88557
Spacegroup name	P 21 21 21
Unit cell lengths	36.061, 73.852, 95.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.404 - 1.150
R-factor	0.1468
Rwork	0.146
R-free	0.16360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vsy
RMSD bond length	0.009
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.060	36.060	1.170
High resolution limit [Å]	1.150	6.300	1.150
Rmerge	0.069	0.036	1.504
Rmeas	0.075	0.040	1.632
Rpim	0.029	0.016	0.626
Number of reflections	89597	655	4212
<I/σ(I)>	11.8
Completeness [%]	98.1	99.6	94.4
Redundancy	6.6	6.3	6.5
CC(1/2)	0.999	0.998	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE