5RC6

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F08b

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	2019-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	45.218, 73.077, 52.517
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	42.760 - 1.180
R-factor	0.1643
Rwork	0.164
R-free	0.16432
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.751
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.760	50.000	1.250
High resolution limit [Å]	1.180	3.520	1.180
Rmerge	0.076	0.041	0.929
Rmeas	0.083	0.045	1.011
Total number of observations	715920
Number of reflections	100615	4049	16733
<I/σ(I)>	12.39	41.71	1.8
Completeness [%]	99.4	0.989	0.971
Redundancy	6.751	6.62	6.38
CC(1/2)	0.999	0.998	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000