5RPZ

PanDDA analysis group deposition -- Proteinase K crystal structure Apo58

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	67.750, 67.750, 101.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.910 - 1.220
R-factor	0.1691
Rwork	0.169
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.834
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]	47.910	47.910	1.240
High resolution limit [Å]	1.220	6.560	1.220
Total number of observations	60027	551	618
Number of reflections	60027	551	618
<I/σ(I)>	18	37.7	1.2
Completeness [%]	84.0	99.4	17.2
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