2W8S

CRYSTAL STRUCTURE OF A catalytically promiscuous PHOSPHONATE MONOESTER HYDROLASE FROM Burkholderia caryophylli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-11-04
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 21 21 21
Unit cell lengths	57.700, 200.100, 211.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.620 - 2.400
R-factor	0.185
Rwork	0.182
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vqr
RMSD bond length	0.015
RMSD bond angle	1.554
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.620	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.140	0.610
Number of reflections	96059
<I/σ(I)>	11.49	2.52
Completeness [%]	98.9	95.9
Redundancy	5.2	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		0.1 M MES PH 6.5, 20 % (W/V) PEG 5000 MME, 0.3 M (NH4)2SO4