5RP1

PanDDA analysis group deposition -- Proteinase K crystal structure Apo36

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	68.080, 68.080, 102.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.140 - 1.110
R-factor	0.2851
Rwork	0.285
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.799
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]	48.140	48.140	1.130
High resolution limit [Å]	1.110	6.100	1.110
Total number of observations	91739	681	2881
Number of reflections	91739	681	2881
<I/σ(I)>	7.1	31.5	1
Completeness [%]	97.3	99.9	63.2
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