6RUN

Co-substituted alpha-Keggin bound to Proteinase K solved by EP

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	0.128
Rwork	0.127
R-free	0.14030
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	2.079
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	0.212
Rpim	0.078
Number of reflections	96998	9398
<I/σ(I)>	6.83
Completeness [%]	99.8
Redundancy	7.6
CC(1/2)	0.979

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-subsituted alpha-Keggin