5RCB

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G09a

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	45.204, 73.125, 52.644
Unit cell angles	90.00, 109.32, 90.00

Refinement procedure

Resolution	42.690 - 0.990
R-factor	0.1588
Rwork	0.158
R-free	0.15876
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.025
RMSD bond angle	2.560
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	1.050
High resolution limit [Å]	0.990	2.960	0.990
Rmerge	0.053	0.034	1.561
Rmeas	0.057	0.037	1.731
Total number of observations	1156772
Number of reflections	167439	6761	25296
<I/σ(I)>	13.3	47.9	0.84
Completeness [%]	97.8	0.985	0.87
Redundancy	6.558	6.48	4.61
CC(1/2)	0.999	0.998	0.337

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