5RPQ

PanDDA analysis group deposition -- Proteinase K crystal structure Apo32

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	67.920, 67.920, 102.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.030 - 1.070
R-factor	0.1651
Rwork	0.165
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.805
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]	56.550	56.550	1.090
High resolution limit [Å]	1.070	5.870	1.070
Total number of observations	94815	766	2410
Number of reflections	94815	766	2410
<I/σ(I)>	11.8	30.7	1.7
Completeness [%]	90.1	100	47.1
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