5P4P

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 214

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-17
Detector	MAR CCD 165 mm
Wavelength(s)	0.895
Spacegroup name	P 1 21 1
Unit cell lengths	45.138, 72.834, 52.700
Unit cell angles	90.00, 109.15, 90.00

Refinement procedure

Resolution	28.142 - 1.569
R-factor	0.1437
Rwork	0.142
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.008
RMSD bond angle	1.143
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.639		1.660
High resolution limit [Å]	1.570	4.680	1.570
Rmerge	0.084	0.031	0.680
Rmeas	0.095	0.035	0.777
Total number of observations	189782
Number of reflections	44940	1734	7175
<I/σ(I)>	13.98	40.74	2.39
Completeness [%]	99.6	98.5	98.9
Redundancy	4.223
CC(1/2)	0.998	0.998	0.730

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 214 with the SMILES code CC(C)(C)C(=O)N1CCC[C@H]1C(O)=O