5P0P

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 72

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	45.350, 73.020, 52.710
Unit cell angles	90.00, 109.49, 90.00

Refinement procedure

Resolution	41.080 - 1.300
R-factor	0.134
Rwork	0.133
R-free	0.15240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.200
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]	42.750		1.380
High resolution limit [Å]	1.300	3.880	1.300
Rmerge	0.058	0.018	0.563
Rmeas	0.066	0.020	0.647
Total number of observations	331350
Number of reflections	79297	3048	12695
<I/σ(I)>	16.77	62.15	2.36
Completeness [%]	99.5	99.4	98.8
Redundancy	4.178
CC(1/2)	0.999	0.999	0.784

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 72 with the SMILES code CC1=C(SC(=C1C)C1=NN=CN1)C#N