5RCQ

PanDDA analysis group deposition -- Endothiapepsin ground state model 11

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	44.652, 71.339, 51.911
Unit cell angles	90.00, 109.53, 90.00

Refinement procedure

Resolution	42.120 - 1.340
R-factor	0.1856
Rwork	0.184
R-free	0.18558
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.731
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]	42.120	50.000	1.420
High resolution limit [Å]	1.340	3.990	1.340
Rmerge	0.103	0.068
Rmeas	0.113	0.074
Total number of observations	272332
Number of reflections	49123	2647	409
<I/σ(I)>	7.96	23.82	0
Completeness [%]	74.4	0.993	0.037
Redundancy	5.272	6.34	0.04
CC(1/2)	0.996	0.995

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