5P0X

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 80

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	CCD
Collection date	2012-11-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.288, 73.089, 52.747
Unit cell angles	90.00, 109.46, 90.00

Refinement procedure

Resolution	36.869 - 1.270
R-factor	0.1302
Rwork	0.129
R-free	0.15080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.198
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]	42.700		1.350
High resolution limit [Å]	1.270	3.800	1.270
Rmerge	0.058	0.024	0.537
Rmeas	0.067	0.028	0.626
Total number of observations	351040
Number of reflections	85111	3262	13568
<I/σ(I)>	15.09	49.17	2.31
Completeness [%]	99.6	99.6	98.6
Redundancy	4.124
CC(1/2)	0.999	0.999	0.768

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 80 with the SMILES code NNC(=O)CSC1=CC=C(Cl)C=C1