6RSV

Endothiapepsin in complex with 017

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	2018-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.400, 73.269, 52.947
Unit cell angles	90.00, 109.75, 90.00

Refinement procedure

Resolution	42.729 - 1.100
R-factor	0.1271
Rwork	0.126
R-free	0.14380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.010
RMSD bond angle	1.154
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.729	1.170
High resolution limit [Å]	1.100	1.100
Number of reflections	129009	20112
<I/σ(I)>	21.25	3.15
Completeness [%]	97.7	94.4
Redundancy	3.4
CC(1/2)	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystals obtained by streak-seeding