7IIM

Endothiapepsin crystal B5a 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	45.290, 72.950, 52.660
Unit cell angles	90.00, 109.44, 90.00

Refinement procedure

Resolution	21.350 - 1.000
R-factor	0.1341
Rwork	0.134
R-free	0.13880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.874
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]	21.350	2.990	1.060
High resolution limit [Å]	1.000	2.120	1.000
Rmerge	0.061	0.035	1.205
Rmeas	0.069	0.040	1.386
Total number of observations	738800
Number of reflections	171937	11875	26617
<I/σ(I)>	10.57	35.43	0.92
Completeness [%]	98.6
CC(1/2)	0.999	0.998	0.467

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