1P6C

crystal structure of phosphotriesterase triple mutant H254G/H257W/L303T complexed with diisopropylmethylphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	277
Detector technology	AREA DETECTOR
Collection date	2001-08-10
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	130.400, 91.900, 69.700
Unit cell angles	90.00, 90.90, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.185
Rwork	0.181
R-free	0.24600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1p6b
RMSD bond length	0.012
RMSD bond angle	2.200
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	TNT
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.090
High resolution limit [Å]	2.000	2.000
Number of reflections	47394
<I/σ(I)>	8	1.5
Completeness [%]	85.3	66.7
Redundancy	1.9	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	9	277	PEG8000, CHES, NaCl, diethyl 4-methylbenzylphosphonate, diisopropylmethylphosphonate, pH 9, batch, temperature 277K