6TXG

Proteinase K in complex with a "half sandwich"-type Ru(II) coordination compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	67.708, 67.708, 107.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.263 - 1.372
R-factor	0.1521
Rwork	0.151
R-free	0.16750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2id8
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.263	1.421
High resolution limit [Å]	1.372	1.372
Rmerge	0.011	0.054
Rmeas	0.015	0.076
Rpim	0.011	0.054
Number of reflections	99661	5186
<I/σ(I)>	34.91
Completeness [%]	99.9
Redundancy	2
CC(1/2)	1.000	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	1M SODIUM NITRATE, 0.1M CITRATE BUFFER, pH=6.5