6RUK

Cu-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	67.920, 67.920, 102.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.990 - 1.200
R-factor	0.1496
Rwork	0.149
R-free	0.16660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ic6
RMSD bond length	0.012
RMSD bond angle	1.562
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]	34.990	1.243
High resolution limit [Å]	1.200	1.200
Rmerge	0.124
Rpim	0.066
Number of reflections	142531	14209
<I/σ(I)>	8.35
Completeness [%]	99.8
Redundancy	4.4
CC(1/2)	0.985

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, 5 mM Cu-substituted alpha-Keggin