5ROJ

PanDDA analysis group deposition -- Proteinase K crystal structure Apo59

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	67.970, 67.970, 102.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.020
R-factor	0.1427
Rwork	0.142
R-free	0.15020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.823
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]	48.060	48.060	1.040
High resolution limit [Å]	1.020	5.580	1.020
Total number of observations	107349	878	1497
Number of reflections	107349	878	1497
<I/σ(I)>	12.9	30.8	1
Completeness [%]	88.1	99.9	25.6
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