5ROQ

PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a

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	68.020, 68.020, 102.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.100 - 1.020
R-factor	0.1531
Rwork	0.153
R-free	0.16100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.836
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]	56.630	56.630	1.030
High resolution limit [Å]	1.020	5.570	1.020
Total number of observations	97029	887	1054
Number of reflections	97029	887	1054
<I/σ(I)>	19.6	38.5	1.1
Completeness [%]	78.7	99.7	17.6
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