4H1T

X-RAY Structure of the Complex VchUPh with Phosphate ion at 1.92A Resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-11
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	P 1
Unit cell lengths	63.691, 71.080, 87.937
Unit cell angles	69.62, 72.56, 85.74

Refinement procedure

Resolution	26.272 - 1.924
R-factor	0.1791
Rwork	0.177
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o6v
RMSD bond length	0.008
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.817	29.362	2.030
High resolution limit [Å]	1.924	6.080	1.920
Rmerge		0.016	0.111
Total number of observations		12796	54208
Number of reflections	102754
<I/σ(I)>	30	36.7	7
Completeness [%]	98.3	98.3	96.3
Redundancy	3.9	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	0.1 M Ammonium sulfate 0.5 M di-Sodium phosphate 0.5 M di-Potassium phosphate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K