5MNN

Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K)

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]	100
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	54.680, 58.222, 66.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.858 - 0.859
R-factor	0.1002
Rwork	0.100
R-free	0.10950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.009
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.325	0.910
High resolution limit [Å]	0.859	0.859
Rmerge	0.035	0.573
Number of reflections	179705
<I/σ(I)>	27.35	3.56
Completeness [%]	99.1	98.5
Redundancy	8.538	8.438

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, 17.5% (w/v) PEG 8000