5P4N

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 212

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	PIXEL
Collection date	2013-04-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	45.226, 72.936, 52.562
Unit cell angles	90.00, 109.19, 90.00

Refinement procedure

Resolution	39.410 - 1.247
R-factor	0.1441
Rwork	0.143
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.221
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]	41.037		1.320
High resolution limit [Å]	1.250	3.730	1.250
Rmerge	0.079	0.033	0.695
Rmeas	0.092	0.039	0.820
Total number of observations	326398
Number of reflections	88162	3350	13783
<I/σ(I)>	10.65	36.66	1.89
Completeness [%]	98.4	97.2	95.5
Redundancy	3.702
CC(1/2)	0.998	0.997	0.634

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 212 with the SMILES code CC(C)C[C@H](F)CC1=CNC(=O)N=C1