1GR7

Crystal structure of the double mutant Cys3Ser/Ser100Pro from Pseudomonas Aeruginosa at 1.8 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	MSC
Spacegroup name	P 21 21 21
Unit cell lengths	47.790, 100.120, 106.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.500 * - 1.800
R-factor	0.175 *
Rwork	0.175
R-free	0.20800 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018 *
RMSD bond angle	1.740 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.066	0.460
Total number of observations	248852 *
Number of reflections	42969 *
<I/σ(I)>	10.7	2.2
Completeness [%]	89.2	53.7
Redundancy	5.6	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.5		3.2 M AMMONIUM SULPHATE, 1.0 M LITHIUM NITRATE, 0.2 M ACETATE BUFFER PH 5.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	3.2 (M)
2	1	reservoir		1.0 (M)
3	1	reservoir	acetate	0.2 (M)	pH5.5