9GVE

Structure of phosphonate monoester hydrolase from Rhizobium leguminosarum with phenyl phosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9728
Spacegroup name	I 2 2 2
Unit cell lengths	60.136, 96.473, 179.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 1.490
R-factor	0.172
Rwork	0.171
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.880
Data reduction software	XDS (VERSION Feb 5, 2021)
Phasing software	PHENIX (1.21.1_5286)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.240	1.590
High resolution limit [Å]	1.490	1.490
Rmeas	0.161	2.890
Rpim	0.060	1.080
Number of reflections	84122	13522
<I/σ(I)>	9.89	0.76
Completeness [%]	99.2	96.4
Redundancy	7.2	7.1
CC(1/2)	0.998	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1M TRIS-HCL PH 8.5, 25% PEG 4000, 0.2M SODIUM ACETATE