3VKC

Crystal structure of MoeO5 soaked with pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	46.735, 59.721, 59.062
Unit cell angles	66.70, 71.15, 65.96

Refinement procedure

Resolution	25.000 - 1.660
R-factor	0.1633
Rwork	0.161
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3VK5
RMSD bond length	0.020
RMSD bond angle	1.900
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.031	0.098
Number of reflections	59540
<I/σ(I)>	37.1	9.4
Completeness [%]	96.1	94.8
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	22% PEG 3350, 0.2M Na-malonate, 10mM MgCl2, 100mM Na-pyrophosphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K