5VEJ

High resolution crystal structure of a fluoride-inhibited organo-phosphate-degrading metallohydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	109.072, 109.072, 62.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.744 - 1.301
R-factor	0.1311
Rwork	0.131
R-free	0.14370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d2j
RMSD bond length	0.007
RMSD bond angle	1.046
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.200
High resolution limit [Å]	1.300
Rmerge	0.073
Rpim	0.023
Number of reflections	105162
<I/σ(I)>	15.2
Completeness [%]	99.7
Redundancy	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10 mM MES, pH 6.0, with 0.16 M calcium acetate, 80 mM sodium car-bonate and 14% v/v PEG 1000