6RVE

Co-substituted beta-Keggin bound to Proteinase K solved by MR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 43 21 2
Unit cell lengths	68.420, 68.420, 106.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.830 - 1.150
R-factor	0.1903
Rwork	0.189
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ic6
RMSD bond length	0.019
RMSD bond angle	2.903
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.830	1.191
High resolution limit [Å]	1.150	1.150
Rmerge	0.170
Rpim	0.090
Number of reflections	169779	15345
<I/σ(I)>	3.63
Completeness [%]	98.7
Redundancy	3.9
CC(1/2)	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	100 mM sodium acetate (pH 4.5), 0.3-0.7 M ammonium acetate, 0.5 M betaine, 10 mM Co-substituted beta-Keggin