5RP4

PanDDA analysis group deposition -- Proteinase K crystal structure Apo70

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	68.250, 68.250, 103.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 - 1.050
R-factor	0.1721
Rwork	0.171
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.829
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]	56.930	56.930	1.070
High resolution limit [Å]	1.050	5.770	1.050
Total number of observations	98808	815	2194
Number of reflections	98808	815	2194
<I/σ(I)>	13	33.2	1.8
Completeness [%]	87.7	99.8	40.1
Redundancy	1	1	1

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