5RBT

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C11b

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	45.268, 73.162, 52.633
Unit cell angles	90.00, 109.25, 90.00

Refinement procedure

Resolution	49.740 - 1.120
R-factor	0.1641
Rwork	0.164
R-free	0.16408
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	2.101
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]	49.740	50.000	1.190
High resolution limit [Å]	1.120	3.360	1.120
Rmerge	0.077	0.049	1.351
Rmeas	0.084	0.053	1.471
Total number of observations	817360
Number of reflections	115210	4654	18593
<I/σ(I)>	10.39	35.56	1.06
Completeness [%]	98.8	0.988	0.934
Redundancy	6.713	6.51	6.01
CC(1/2)	0.998	0.997	0.391

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