5ROX

PanDDA analysis group deposition -- Proteinase K crystal structure Apo24

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	68.140, 68.140, 102.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.600 - 1.120
R-factor	0.1685
Rwork	0.168
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.812
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]	56.740	56.740	1.140
High resolution limit [Å]	1.120	6.160	1.120
Total number of observations	85121	671	2069
Number of reflections	85121	671	2069
<I/σ(I)>	9.2	26.4	1.4
Completeness [%]	92.2	100	45.5
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