7Z9S

ATAD2 in complex with PepLite-Arg

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3DAI

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M BisTris pH 6-7, 1.7-2.1M Ammonium sulphate

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 79.37	α = 90
b = 79.37	β = 90
c = 137.288	γ = 120

Symmetry
Space Group	P 65 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2019-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91162	Diamond	I04-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.5	48.57	100	0.115	0.118	0.025	1	19	39.6		41696

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.5	1.53			9.075	9.295	2.005	0.458		40.2

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	3DAI	1.5	48.57	41617	2028	99.957	0.206	0.2039	0.2362	35.981

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]
-0.291	-0.146		-0.291		0.945

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.186
r_dihedral_angle_4_deg	18.072
r_dihedral_angle_3_deg	15.452
r_lrange_it	12.222
r_scangle_it	8.953
r_scbond_it	6.569
r_dihedral_angle_1_deg	4.738
r_mcangle_it	4.286
r_mcbond_it	3.069
r_angle_refined_deg	2.131

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.186
r_dihedral_angle_4_deg	18.072
r_dihedral_angle_3_deg	15.452
r_lrange_it	12.222
r_scangle_it	8.953
r_scbond_it	6.569
r_dihedral_angle_1_deg	4.738
r_mcangle_it	4.286
r_mcbond_it	3.069
r_angle_refined_deg	2.131
r_symmetry_nbd_refined	0.424
r_nbtor_refined	0.32
r_symmetry_xyhbond_nbd_refined	0.3
r_nbd_refined	0.232
r_xyhbond_nbd_refined	0.213
r_chiral_restr	0.138
r_bond_refined_d	0.014
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1084
Nucleic Acid Atoms
Solvent Atoms	197
Heterogen Atoms	53

Software

Software
Software Name	Purpose
REFMAC	refinement
REFMAC	refinement
Aimless	data scaling
xia2	data reduction
PHASER	phasing

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 R01GM157729.