7IHM

Endothiapepsin crystal F05a 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	45.270, 72.990, 52.560
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	36.490 - 1.050
R-factor	0.1499
Rwork	0.149
R-free	0.17340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.871
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]	36.490	3.140	1.110
High resolution limit [Å]	1.050	2.220	1.050
Rmerge	0.074	0.038	1.461
Rmeas	0.088	0.044	1.763
Total number of observations	478968
Number of reflections	144775	10156	21839
<I/σ(I)>	7.59	27.02	0.66
Completeness [%]	96.1
CC(1/2)	0.998	0.997	0.382

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