5OG7

Endothiapepsin in complex with hydrazide fragment

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	2016-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	44.883, 73.467, 52.114
Unit cell angles	90.00, 109.40, 90.00

Refinement procedure

Resolution	42.335 - 1.823
R-factor	0.1648
Rwork	0.162
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.009
RMSD bond angle	0.947
Data reduction software	XDS (May 1, 2016)
Data scaling software	XDS (May 1, 2016)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.335	1.930
High resolution limit [Å]	1.820	1.820
Rmeas		0.587
Number of reflections	27697	4215
<I/σ(I)>	12.89	2.36
Completeness [%]	96.8	91.2
Redundancy	3.6	3.2
CC(1/2)	0.997	0.848

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; crystal obtained by streak-seeding and soaked with 90 mM of fragment a with the SMILES code O=C(CCCl)NNC1=[NH+]CCN1