7IGW

Endothiapepsin crystal C02a 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	45.280, 73.270, 52.500
Unit cell angles	90.00, 109.43, 90.00

Refinement procedure

Resolution	42.700 - 1.190
R-factor	0.1552
Rwork	0.155
R-free	0.17520
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]	42.700	3.560	1.260
High resolution limit [Å]	1.190	2.520	1.190
Rmerge	0.100	0.041	1.473
Rmeas	0.119	0.048	1.756
Total number of observations	342540
Number of reflections	100927	6985	15877
<I/σ(I)>	7.29	26.04	0.72
Completeness [%]	97.4
CC(1/2)	0.998	0.997	0.324

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