5RCP

PanDDA analysis group deposition -- Endothiapepsin ground state model 10

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	45.208, 73.191, 52.515
Unit cell angles	90.00, 109.42, 90.00

Refinement procedure

Resolution	42.670 - 1.080
R-factor	0.1708
Rwork	0.170
R-free	0.17085
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.955
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]	42.670	50.000	1.140
High resolution limit [Å]	1.080	3.210	1.070
Rmerge	0.079	0.045	1.976
Rmeas	0.086	0.049	2.140
Total number of observations	921421
Number of reflections	129990	5277	20769
<I/σ(I)>	9.65	36.61	0.69
Completeness [%]	97.8	0.986	0.919
Redundancy	6.711	6.53	6.07
CC(1/2)	0.999	0.998	0.333

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