5ROC

PanDDA analysis group deposition -- Proteinase K crystal structure Apo65

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 43 21 2
Unit cell lengths	68.314, 68.314, 106.501
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.367 - 1.523
R-factor	0.2989
Rwork	0.296
R-free	0.35380
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.360	29.360	1.550
High resolution limit [Å]	1.520	8.340	1.520
Rmerge	0.020	0.011	0.162
Rmeas	0.028	0.016	0.229
Rpim	0.020	0.011	0.162
Total number of observations	73229	448	3147
Number of reflections	39124	299	1677
<I/σ(I)>	13.3	27	2.9
Completeness [%]	99.4	98	88.2
Redundancy	1.9	1.5	1.9
CC(1/2)	0.999	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	290	1.2M ammonium sulfate, 0.1M Tris-HCl, pH 8.0