1DPM

THREE-DIMENSIONAL STRUCTURE OF THE ZINC-CONTAINING PHOSPHOTRIESTERASE WITH BOUND SUBSTRATE ANALOG DIETHYL 4-METHYLBENZYLPHOSPHONATE

Experimental procedure

Spacegroup name	C 1 2 1
Unit cell lengths	129.600, 91.400, 69.400
Unit cell angles	90.00, 91.90, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.154 *
Rwork	0.154
RMSD bond length	0.016
RMSD bond angle	16.500 *
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *
High resolution limit [Å]	2.100 *	2.100 *
Rmerge	0.061 *	0.247 *
Number of reflections	41365 *	4130 *
Completeness [%]	88.0 *	70 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	4 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.5 (mg/ml)
2	1	drop	HEPES	20 (mM)
3	1	reservoir	PEG8000	13 (%)
4	1	reservoir	CHES	100 (mM)
5	1	reservoir		5 (mM)
6	1	reservoir	diethyl 4-methylbenzylphosphonate	1 (%)