5RC9

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G03b

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	45.224, 72.932, 52.400
Unit cell angles	90.00, 109.24, 90.00

Refinement procedure

Resolution	49.520 - 1.080
R-factor	0.149
Rwork	0.148
R-free	0.14901
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.802
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]	49.520	50.000	1.140
High resolution limit [Å]	1.080	3.220	1.080
Rmerge	0.055	0.036	0.692
Rmeas	0.059	0.040	0.748
Total number of observations	915738
Number of reflections	124804	5103	20242
<I/σ(I)>	16.2	46.6	2.68
Completeness [%]	95.0	0.966	0.908
Redundancy	6.961	6.13	6.34
CC(1/2)	0.999	0.998	0.807

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