5TJ4

Gasdermin-B C-terminal domain containing the polymorphism residues Gly299:Pro306 fused to maltose binding protein

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6	295	2.1 M sodium malonate

Crystal Properties
Matthews coefficient	Solvent content
3.47	64.53

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 89.599	α = 90
b = 274.569	β = 96.09
c = 174.019	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	CCD	MARMOSAIC 300 mm CCD		2015-11-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.0332	APS	23-ID-B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	3.5	173.04	99.7	0.094	8.5	2.6		99563

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5TIB	3.5	173.04	99563	5198	99.74	0.2148	0.213	0.2485	RANDOM	89.428

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]
2.01		2.94	1.25		-3.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.587
r_dihedral_angle_4_deg	21.913
r_dihedral_angle_3_deg	17.56
r_mcangle_it	9.732
r_mcbond_it	6.012
r_mcbond_other	6.012
r_dihedral_angle_1_deg	5.823
r_angle_other_deg	1.988
r_angle_refined_deg	1.678
r_chiral_restr	0.097

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.587
r_dihedral_angle_4_deg	21.913
r_dihedral_angle_3_deg	17.56
r_mcangle_it	9.732
r_mcbond_it	6.012
r_mcbond_other	6.012
r_dihedral_angle_1_deg	5.823
r_angle_other_deg	1.988
r_angle_refined_deg	1.678
r_chiral_restr	0.097
r_bond_refined_d	0.012
r_bond_other_d	0.01
r_gen_planes_refined	0.007
r_gen_planes_other	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	39606
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	232

Software

Software
Software Name	Purpose
MOSFLM	data reduction
Aimless	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.