1ELC

Analogous inhibitors of elastase do not always bind analogously

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				THE COMPLEX WAS CO-CRYSTALLIZED. THE CO-CRYSTALS WERE GROWN BY THE METHOD OF VAPOR DIFFUSION IN 40 MICROLITER DROPS CONTAINING 9MG(SLASH)ML OF ELASTASE, 0.1 MILLIMOLAR TFA-LYS-PRO-ISO, 1.4 MILLIMOLAR SODIUM SULFATE AND 100 MILLIMOLAR SODIUM ACETATE AT PH 5. THE RESERVOIR CONSISTED OF 100 MILLIMOLAR SODIUM SULFATE AND 100 MILLIMOLAR ACETATE BUFFER AT PH 5.

Crystal Properties
Matthews coefficient	Solvent content
2.12	41.94

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 51.2	α = 90
b = 58	β = 90
c = 75.46	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		1.75	10			0.15	0.15

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1822
Nucleic Acid Atoms
Solvent Atoms	130
Heterogen Atoms	37

Software

Software
Software Name	Purpose
X-PLOR	model building
X-PLOR	refinement
X-PLOR	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.