3VGN

Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 3-fluoro-4-nitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-07-16
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.82656
Spacegroup name	P 21 21 21
Unit cell lengths	35.483, 72.315, 95.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.250 - 1.300
R-factor	0.1717
Rwork	0.169
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fzw
RMSD bond length	0.012
RMSD bond angle	1.528
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.076	0.050	0.738
Number of reflections	55738
<I/σ(I)>	10.3
Completeness [%]	91.3	97.6	78.7
Redundancy	4.1	4.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	1.4M Ammonium sulphate, 6-7% 2-propanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K