6U4I

Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 280 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	280
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	35.542, 73.663, 95.683
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.831 - 1.550
R-factor	0.1387
Rwork	0.137
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vsy
RMSD bond length	0.010
RMSD bond angle	1.020
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]	36.831	36.831	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.075	0.017	1.457
Rmeas	0.085	0.019	1.658
Rpim	0.040	0.010	0.776
Number of reflections	37064	286	1762
<I/σ(I)>	11.8
Completeness [%]	99.4	99.3	98
Redundancy	4.4	4	4.3
CC(1/2)	0.999	1.000	0.505

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