7IGS

Endothiapepsin crystal B09a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.340, 73.480, 52.460
Unit cell angles	90.00, 109.23, 90.00

Refinement procedure

Resolution	36.990 - 1.090
R-factor	0.1508
Rwork	0.150
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.866
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]	36.990	3.240	1.150
High resolution limit [Å]	1.080	2.290	1.080
Rmerge	0.061	0.034	1.658
Rmeas	0.073	0.040	2.014
Total number of observations	428287
Number of reflections	131439	9297	19034
<I/σ(I)>	8.67	30.86	0.51
Completeness [%]	95.3
CC(1/2)	0.999	0.998	0.422

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