5MO1

Neutron structure of cationic trypsin in complex with benzylamine

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	2016-08-10
Detector	MAATEL BIODIFF
Wavelength(s)	2.673
Spacegroup name	P 21 21 21
Unit cell lengths	55.017, 58.630, 67.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.680 - 1.491
R-factor	0.1775
Rwork	0.175
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.005
RMSD bond angle	1.054
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	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.129	0.445
Number of reflections	34022
<I/σ(I)>	5.866	1.954
Completeness [%]	93.7	90.4
Redundancy	2.8	2.1

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, 15% (w/v) PEG 8000