7IHQ

Endothiapepsin crystal F11a 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	45.190, 73.020, 52.490
Unit cell angles	90.00, 109.18, 90.00

Refinement procedure

Resolution	34.650 - 1.090
R-factor	0.145
Rwork	0.145
R-free	0.15880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.895
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]	34.650	3.260	1.150
High resolution limit [Å]	1.090	2.310	1.090
Rmerge	0.064	0.034	1.149
Rmeas	0.076	0.040	1.377
Total number of observations	432831
Number of reflections	129385	9061	19720
<I/σ(I)>	8.73	31.29	0.83
Completeness [%]	96.3
CC(1/2)	0.999	0.998	0.447

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