3HGW

Apo Structure of Pseudomonas aeruginosa Isochorismate-Pyruvate Lyase I87T mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	113.15
Detector technology	IMAGE PLATE
Collection date	2006-07-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.503, 74.919, 88.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.210 - 2.250
R-factor	0.221
Rwork	0.219
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h9d
RMSD bond length	0.008
RMSD bond angle	1.023
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	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.100	0.045	0.354
Number of reflections	17729
<I/σ(I)>	14.686
Completeness [%]	99.3	97.1	98.5
Redundancy	7	6.6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298.15	0.1M Bis-tris propane, pH 6.5, 0.14 M calcium chloride, 23% PEG 3350, and 10% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K