8KDU

Crystal structure of trypsin with its substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-10
Detector	Bruker PHOTON II
Wavelength(s)	1.6406
Spacegroup name	H 3 2
Unit cell lengths	131.116, 131.116, 71.424
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.830 - 2.300
R-factor	0.14833
Rwork	0.146
R-free	0.19782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sy3
RMSD bond length	0.009
RMSD bond angle	1.578
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.830	2.300
High resolution limit [Å]	2.300	2.300
Rmerge	0.096	0.249
Number of reflections	10553	1083
<I/σ(I)>	19.2	11.2
Completeness [%]	99.7	100
Redundancy	5.6	5.5
CC(1/2)	0.990	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M HEPES (pH=7.8), 16% PEG 3350, and 0.1-0.4 M Li2SO4