5ROO

PanDDA analysis group deposition -- Proteinase K crystal structure Apo73

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	68.640, 68.640, 106.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.540 - 1.410
R-factor	0.2017
Rwork	0.201
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.831
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]	57.750	57.750	1.440
High resolution limit [Å]	1.410	7.600	1.410
Total number of observations	42238	389	520
Number of reflections	42238	389	520
<I/σ(I)>	12.7	34.5	1.4
Completeness [%]	85.0	99.7	21.3
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