5P0F

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 62

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	45.319, 73.054, 52.775
Unit cell angles	90.00, 109.49, 90.00

Refinement procedure

Resolution	41.122 - 1.249
R-factor	0.1264
Rwork	0.125
R-free	0.14520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.209
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]	42.724		1.330
High resolution limit [Å]	1.250	3.740	1.250
Rmerge	0.047	0.018	0.478
Rmeas	0.054	0.021	0.556
Total number of observations	361100
Number of reflections	86387	3431	12496
<I/σ(I)>	18.58	61.48	2.6
Completeness [%]	96.3	99.4	86.2
Redundancy	4.18
CC(1/2)	0.999	0.999	0.815

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 62 with the SMILES code CNCC1=C(F)C=CC=N1