8IZK

Crystal structure of trypsin-guanidine complex at 2.05 Angstroms resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-15
Detector	Bruker PHOTON II
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	54.394, 58.042, 66.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.580 - 2.000
R-factor	0.17126
Rwork	0.168
R-free	0.22517
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ce5
RMSD bond length	0.010
RMSD bond angle	1.661
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]	18.570	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.197	0.703
Number of reflections	14694	1051
<I/σ(I)>	12.8	3.6
Completeness [%]	99.9
Redundancy	6.9
CC(1/2)	0.980	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	0.1-0.4 M Li2SO4, 16% PEG-3350 and 0.1 M HEPES at pH of 7.8