7IIC

Endothiapepsin crystal B10a 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	45.200, 73.180, 52.440
Unit cell angles	90.00, 109.33, 90.00

Refinement procedure

Resolution	22.470 - 1.030
R-factor	0.1434
Rwork	0.143
R-free	0.15550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.882
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]	22.470	3.080	1.090
High resolution limit [Å]	1.030	2.180	1.030
Rmerge	0.073	0.040	1.813
Rmeas	0.083	0.046	2.082
Total number of observations	682497
Number of reflections	158254	10850	25160
<I/σ(I)>	8.72	31.35	0.66
Completeness [%]	99.4
CC(1/2)	0.999	0.998	0.364

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