5MOR

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

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)	0.8266
Spacegroup name	P 21 21 21
Unit cell lengths	54.841, 58.334, 67.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.667 - 1.490
R-factor	0.1968
Rwork	0.196
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.006
RMSD bond angle	1.261
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]	44.215	1.520	1.040
High resolution limit [Å]	0.980	1.490	0.980
Rmerge	0.052	0.445	0.562
Number of reflections	124579
<I/σ(I)>	19.99	1.954	4.18
Completeness [%]	99.6	90.4	98.7
Redundancy	6.403	2.1	6.184

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, 15.0-16.5% (w/v) PEG 8000
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 15.0-16.5% (w/v) PEG 8000