5MO0

Neutron structure of cationic trypsin in complex with benzamidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	FRM II BEAMLINE BIODIFF
Synchrotron site	FRM II
Beamline	BIODIFF
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	2014-09-27
Detector	MAATEL BIODIFF
Wavelength(s)	2.673
Spacegroup name	P 21 21 21
Unit cell lengths	54.912, 58.686, 67.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.433 - 1.502
R-factor	0.1489
Rwork	0.147
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.004
RMSD bond angle	0.945
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((dev_2429))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.071	0.267
Number of reflections	31713
<I/σ(I)>	10.197	3.244
Completeness [%]	89.4	69.6
Redundancy	2.4	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 13% (w/v) PEG 8000