3NOV

Crystal Structure of D17E Isocyanide Hydratase from Pseudomonas fluorescens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	I 21 21 21
Unit cell lengths	38.699, 102.569, 121.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.000 - 1.050
R-factor	0.1428
Rwork	0.142
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3non
RMSD bond length	0.007
RMSD bond angle	0.021
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.000	1.090
High resolution limit [Å]	1.050	1.050
Rmerge	0.080	0.870
Number of reflections	111571
<I/σ(I)>	32.9	1.9
Completeness [%]	99.2	98
Redundancy	8.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	12% PEG 4000, 240 mM ammonium acetate, 100 mM sodium acetate pH=4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K