3R77

Crystal structure of the D38A mutant of isochorismatase PhzD from Pseudomonas fluorescens 2-79 in complex with 2-amino-2-desoxyisochorismate ADIC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	68.480, 72.100, 78.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.1451
Rwork	0.143
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.904
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.653		2.000
High resolution limit [Å]	1.900	15.000	1.900
Rmerge	0.040	0.017	0.219
Number of reflections	31346	71	8329
<I/σ(I)>	18.7	23.93	4.92
Completeness [%]	97.7	58.2	98.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M Na-cacodylate, 0.2 M Na-acetate, 25% (w/v) PEG 4000, soaking with 1 mM ADIC for 60 minutes, pH 6.5, vapor diffusion, hanging drop, temperature 298K