5R1T

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry A07, DMSO-free

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	45.157, 73.595, 52.480
Unit cell angles	90.00, 109.03, 90.00

Refinement procedure

Resolution	42.690 - 1.187
R-factor	0.1539
Rwork	0.153
R-free	0.17100
Structure solution method	FOURIER SYNTHESIS
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	1.260
High resolution limit [Å]	1.190	3.540	1.180
Rmerge	0.066	0.030	2.920
Rmeas	0.071	0.032	3.164
Total number of observations	700887
Number of reflections	104124	4016	15917
<I/σ(I)>	12.07	54.23	0.6
Completeness [%]	98.8	0.996	0.935
Redundancy	6.721	6.81	6.22
CC(1/2)	0.999	0.999	0.274

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% PEG4000