4XOJ

Structure of bovine trypsin in complex with analogues of sunflower inhibitor 1 (SFTI-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.390, 63.050, 69.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 0.910
R-factor	0.10384
Rwork	0.103
R-free	0.11426
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4I8G backbone model
RMSD bond length	0.032
RMSD bond angle	2.128
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.300	0.960
High resolution limit [Å]	0.910	0.910
Rmerge	0.043	0.546
Number of reflections	193298
<I/σ(I)>	14.8	2.4
Completeness [%]	98.6	98.6
Redundancy	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	sodium acetate trihydrate, PEG 8000, ammonium sulphate