7IIG

Endothiapepsin crystal D6a from ECBL follow-up screening campaign used for PanDDA ground state calculation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.410, 73.100, 52.690
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	21.880 - 1.010
R-factor	0.1367
Rwork	0.137
R-free	0.14730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.877
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.17_3644: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.880	3.020	1.070
High resolution limit [Å]	1.010	2.140	1.010
Rmerge	0.066	0.042	1.485
Rmeas	0.075	0.047	1.705
Total number of observations	721617
Number of reflections	168762	11517	26870
<I/σ(I)>	9.32	31.09	0.74
Completeness [%]	99.4
CC(1/2)	0.999	0.997	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	29 % (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate, pH 4.6