3HGX

Crystal Structure of Pseudomonas aeruginosa Isochorismate-Pyruvate Lyase K42A mutant in complex with salicylate and pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	113.15
Detector technology	IMAGE PLATE
Collection date	2007-06-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	48.015, 53.150, 82.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.490 - 2.500
R-factor	0.218
Rwork	0.216
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h9d
RMSD bond length	0.010
RMSD bond angle	1.219
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.590
High resolution limit [Å]	2.500	5.390	2.500
Rmerge	0.101	0.049	0.277
Number of reflections	7706
<I/σ(I)>	15.234
Completeness [%]	99.9	98.9	99.9
Redundancy	6.6	5.9	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291.15	0.1M Tris-HCl, pH 8.5, 2M ammonium phosphate, 13% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K