6C17

Crystal Structure of Ketosteroid Isomerase D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88556
Spacegroup name	C 2 2 21
Unit cell lengths	35.881, 94.763, 72.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.420 - 1.100
R-factor	0.1482
Rwork	0.147
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fzw
RMSD bond length	0.006
RMSD bond angle	0.926
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (dev_2376)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.420	36.420	1.120
High resolution limit [Å]	1.100	6.030	1.100
Rmerge	0.064	0.027	1.736
Rmeas	0.069	0.029	1.896
Rpim	0.027	0.011	0.748
Total number of observations	325459
Number of reflections	50704	364	2433
<I/σ(I)>	12.2
Completeness [%]	99.9	99.7	98.7
Redundancy	6.4	6.2	6.2
CC(1/2)	0.999	0.999	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	293	18-22% PEG 3350, 0.2 M magnesium chloride, 0.04 M potassium phosphate