7IIE

Endothiapepsin crystal B11a 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	45.220, 72.950, 52.520
Unit cell angles	90.00, 109.62, 90.00

Refinement procedure

Resolution	22.500 - 1.040
R-factor	0.1384
Rwork	0.138
R-free	0.14700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.887
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]	22.500	3.100	1.100
High resolution limit [Å]	1.040	2.190	1.040
Rmerge	0.075	0.055	1.178
Rmeas	0.085	0.063	1.362
Total number of observations	656328
Number of reflections	154132	10552	23788
<I/σ(I)>	7.95	24.07	0.86
Completeness [%]	98.9
CC(1/2)	0.998	0.995	0.456

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