5MON

Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	295
Detector technology	PIXEL
Collection date	2015-06-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.7069
Spacegroup name	P 21 21 21
Unit cell lengths	54.989, 58.537, 67.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.130 - 1.420
R-factor	0.1705
Rwork	0.170
R-free	0.18100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.007
RMSD bond angle	1.234
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((dev_2429))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.662	1.450	1.000
High resolution limit [Å]	0.939	1.420	0.939
Rmerge	0.041	0.414	0.633
Number of reflections	141985
<I/σ(I)>	28.59	2.051	4.29
Completeness [%]	99.7	69.9	99.1
Redundancy	8.75	2	8.581

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, 15.5-16.5% (w/v) PEG 8000
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 15.5-16.5% (w/v) PEG 8000