4P3W

Crystal structure of the human filamin A Ig-like domains 20-21 in complex with migfilin peptide

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	295	0.1 M MES pH 6, 1.9 M (NH4)2SO4, 0.1 M (CH3CO2)3Pr

Crystal Properties
Matthews coefficient	Solvent content
2.32	47.09

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 88.154	α = 90
b = 88.154	β = 90
c = 394.709	γ = 120

Symmetry
Space Group	H 3

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 210		2012-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9334	ESRF	ID14-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rrim I (All)	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	1.8	45.36	97.9	0.053	0.062	0.062	14.07	3.426		103427		-3	40.614

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	2BRQ	2	43.86	73110	3863	99.57	0.2016	0.2003	0.2259	RANDOM	25.435

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]
-7.92			-7.92		15.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.241
r_dihedral_angle_4_deg	19.927
r_dihedral_angle_3_deg	14.157
r_dihedral_angle_1_deg	7.054
r_mcangle_it	2.705
r_angle_refined_deg	1.996
r_angle_other_deg	1.946
r_mcbond_it	1.815
r_mcbond_other	1.813
r_chiral_restr	0.122

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.241
r_dihedral_angle_4_deg	19.927
r_dihedral_angle_3_deg	14.157
r_dihedral_angle_1_deg	7.054
r_mcangle_it	2.705
r_angle_refined_deg	1.996
r_angle_other_deg	1.946
r_mcbond_it	1.815
r_mcbond_other	1.813
r_chiral_restr	0.122
r_bond_refined_d	0.019
r_gen_planes_refined	0.014
r_bond_other_d	0.011
r_gen_planes_other	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7957
Nucleic Acid Atoms
Solvent Atoms	117
Heterogen Atoms	26

Software

Software
Software Name	Purpose
REFMAC	refinement
PHASER	phasing
PDB_EXTRACT	data extraction
XDS	data reduction
Coot	model building
XSCALE	data scaling

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.