6RUG

Co-substituted alpha-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	67.860, 67.860, 102.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.996 - 1.100
R-factor	0.1447
Rwork	0.144
R-free	0.15450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ic6
RMSD bond length	0.010
RMSD bond angle	1.565
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]	35.000	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.174
Rpim	0.094
Number of reflections	184016	737740
<I/σ(I)>	5.04
Completeness [%]	99.3
Redundancy	4
CC(1/2)	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100 mM sodium acetate (pH 5.5), 0.7-1.2 M ammonium sulphate, 2.5 mM Co-substituted alpha-Keggin