3CJB

Actin dimer cross-linked by V. cholerae MARTX toxin and complexed with Gelsolin-segment 1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	10% Peg MME 5000, 5% Tacsimate, 0.1 M Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.51

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 56.696	α = 90
b = 69.54	β = 90
c = 182.106	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	100	CCD	ADSC QUANTUM 315		2007-04-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	1.000	ALS	8.2.2

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	3.2	120	77.5	0.236	3.6	2.7		9573			39.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.2	3.31	50.2		0.418		1.3	620

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	3.21	90.91	9554	464	77.37	0.246	0.245	0.269	RANDOM	40.437

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]
3.72			-4.59		0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.696
r_dihedral_angle_4_deg	14.692
r_dihedral_angle_3_deg	12.22
r_dihedral_angle_1_deg	2.889
r_mcbond_other	2.524
r_angle_other_deg	2.196
r_mcangle_it	1.279
r_angle_refined_deg	1.014
r_mcbond_it	0.742
r_scangle_it	0.602

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.696
r_dihedral_angle_4_deg	14.692
r_dihedral_angle_3_deg	12.22
r_dihedral_angle_1_deg	2.889
r_mcbond_other	2.524
r_angle_other_deg	2.196
r_mcangle_it	1.279
r_angle_refined_deg	1.014
r_mcbond_it	0.742
r_scangle_it	0.602
r_scbond_it	0.346
r_chiral_restr	0.056
r_bond_refined_d	0.006
r_gen_planes_refined	0.003
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3818
Nucleic Acid Atoms
Solvent Atoms	2
Heterogen Atoms	33

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
BOS	data collection

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.