5RCE

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H05a

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	45.277, 72.544, 52.348
Unit cell angles	90.00, 109.60, 90.00

Refinement procedure

Resolution	42.690 - 1.050
R-factor	0.1649
Rwork	0.164
R-free	0.16488
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.776
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]	42.690	50.000	0.980
High resolution limit [Å]	1.050	2.780	0.930
Rmerge	0.053	0.033	2.888
Rmeas	0.057	0.036	3.202
Total number of observations	1245875
Number of reflections	133950	7998	16048
<I/σ(I)>	13.86	48.38	0.44
Completeness [%]	85.7	0.972	0.458
Redundancy	6.713	6.43	2.42
CC(1/2)	0.999	0.998	0.197

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