4H17

Crystal structure of an isochorismatase (PP1826) from Pseudomonas putida KT2440 at 1.60 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97925,0.97910
Spacegroup name	P 21 21 21
Unit cell lengths	49.169, 49.348, 156.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.973 - 1.600
R-factor	0.1367
Rwork	0.136
R-free	0.15640
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.600
Data reduction software	XDS
Data scaling software	XSCALE (March 15, 2012)
Phasing software	SHELX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.973	28.970	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.038	0.023	0.536
Rmeas		0.027	0.624
Number of reflections	51103	650	3751
<I/σ(I)>	19.7	62.9	2.4
Completeness [%]	99.8
Redundancy	3.81	3.35	3.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.200M (NH4)2SO4, 20.00% PEG-3350, No Buffer pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K