5OZE

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 25

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	45.415, 73.104, 52.831
Unit cell angles	90.00, 109.63, 90.00

Refinement procedure

Resolution	42.776 - 1.241
R-factor	0.1251
Rwork	0.124
R-free	0.14080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.206
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]	42.777		1.320
High resolution limit [Å]	1.240	3.710	1.240
Rmerge	0.071	0.055	0.314
Rmeas	0.082	0.063	0.375
Total number of observations	366393
Number of reflections	90321	3501	13547
<I/σ(I)>	12.1	25.5	3.41
Completeness [%]	98.4	99.2	91.7
Redundancy	4.056
CC(1/2)	0.996	0.993	0.885

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 25 with the SMILES code CCOC1=CC=C(C=C1)C1=CC(N)=NO1