5ROE

PanDDA analysis group deposition -- Proteinase K crystal structure Apo6

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	68.160, 68.160, 105.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.200 - 1.500
R-factor	0.2872
Rwork	0.285
R-free	0.33430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.882
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]	57.310	57.310	1.530
High resolution limit [Å]	1.500	8.220	1.500
Total number of observations	24126	315	211
Number of reflections	24126	315	211
<I/σ(I)>	10.1	33.1	1.5
Completeness [%]	58.8	99.9	10.3
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