7IIK

Endothiapepsin crystal D4a 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	45.310, 73.200, 52.550
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	28.100 - 1.330
R-factor	0.1582
Rwork	0.157
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.875
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]	28.100	3.970	1.410
High resolution limit [Å]	1.330	2.810	1.330
Rmerge	0.113	0.049	1.415
Rmeas	0.128	0.055	1.612
Total number of observations	331061
Number of reflections	74181	5082	11712
<I/σ(I)>	7.88	27.27	0.9
Completeness [%]	99.3
CC(1/2)	0.997	0.997	0.443

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