5RPB

PanDDA analysis group deposition -- Proteinase K crystal structure Apo68

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	68.120, 68.120, 106.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.170 - 1.640
R-factor	0.2159
Rwork	0.215
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.816
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]	57.330	57.330	1.670
High resolution limit [Å]	1.640	9.000	1.640
Total number of observations	29296	242	363
Number of reflections	29296	242	363
<I/σ(I)>	12.1	29.8	1.3
Completeness [%]	94.0	99.9	24.4
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