5P0D

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 60

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)	0.8912
Spacegroup name	P 1 21 1
Unit cell lengths	45.101, 72.808, 52.528
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	39.398 - 1.849
R-factor	0.1536
Rwork	0.150
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.010
RMSD bond angle	1.187
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]	42.523		1.960
High resolution limit [Å]	1.850	5.500	1.850
Rmerge	0.119	0.041	0.458
Rmeas	0.137	0.047	0.524
Total number of observations	116067
Number of reflections	27030	1050	4327
<I/σ(I)>	13.17	29.54	3.82
Completeness [%]	98.1	96.9	96.5
Redundancy	4.294
CC(1/2)	0.993	0.998	0.842

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 60 with the SMILES code CC1=NC(=CS1)C1=CC(CO)=NO1