5ROR

PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen F1a

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	2019-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 43 21 2
Unit cell lengths	67.800, 67.800, 102.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 1.220
R-factor	0.1494
Rwork	0.149
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.848
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]	47.940	47.940	1.240
High resolution limit [Å]	1.220	6.670	1.220
Total number of observations	62164	517	508
Number of reflections	62164	517	508
<I/σ(I)>	25.1	37.8	2.9
Completeness [%]	86.7	97.2	14.9
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