3FG6

Structure of the C-terminus of Adseverin

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		289	20% PEG 4000, 200mM sodium isothiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
1.749113	29.678656

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.644	α = 88.79
b = 90.384	β = 88.26
c = 98.839	γ = 76.26

Symmetry
Space Group	P 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	105	CCD	ADSC QUANTUM 315		2007-03-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSRRC BEAMLINE BL13B1	1	NSRRC	BL13B1

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	30	90.3	0.04	16.784	1.9		41218

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	3.11	85		0.142		1.8	3909

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	1P8X	3	29.92	41211	2084	90.23	0.247	0.244	0.295	RANDOM	38.605

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]
0.05	0.05	0.08	-0.05	-0.04	-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.442
r_dihedral_angle_3_deg	18.974
r_dihedral_angle_4_deg	18.151
r_dihedral_angle_1_deg	5.354
r_angle_refined_deg	1.002
r_scangle_it	0.495
r_nbtor_refined	0.31
r_scbond_it	0.306
r_symmetry_vdw_refined	0.301
r_mcangle_it	0.298

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.442
r_dihedral_angle_3_deg	18.974
r_dihedral_angle_4_deg	18.151
r_dihedral_angle_1_deg	5.354
r_angle_refined_deg	1.002
r_scangle_it	0.495
r_nbtor_refined	0.31
r_scbond_it	0.306
r_symmetry_vdw_refined	0.301
r_mcangle_it	0.298
r_symmetry_hbond_refined	0.245
r_nbd_refined	0.203
r_mcbond_it	0.168
r_xyhbond_nbd_refined	0.128
r_metal_ion_refined	0.106
r_chiral_restr	0.067
r_bond_refined_d	0.007
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	19089
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	23

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	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.