5MOO

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OTHER
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	2016-02-19
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 21 21 21
Unit cell lengths	54.875, 58.472, 67.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.092 - 1.430
R-factor	0.1708
Rwork	0.170
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8h
RMSD bond length	0.006
RMSD bond angle	1.085
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]	44.184	1.530	1.450
High resolution limit [Å]	1.441	1.441	1.430
Rmerge	0.045	0.229	0.387
Number of reflections	38793
<I/σ(I)>	27.01	9.86	1.858
Completeness [%]	97.3	84.6	82.1
Redundancy	7.361	6.025	1.6

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, 16.5-17.0% (w/v) PEG 8000
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 16.5-17.0% (w/v) PEG 8000