3KHG

Dpo4 extension ternary complex with misinserted A opposite the 2-aminofluorene-guanine [AF]G lesion

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100 mM HEPES pH 7.0, 100 mM Calcium acetate, 10% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.95	58.36

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 52.811	α = 90
b = 110.948	β = 101.38
c = 100.772	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	100	CCD	ADSC QUANTUM 315		2005-11-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	1.03320	APS	24-ID-C

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	2.96	20	96.2	0.108	11.4	3.5		23080		1

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	2.96	3.07	94.3		0.71	1.8	3.2	2246

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	PDB entry 2ASD	2.96	20	21625	1224	96.19	0.20897	0.20479	0.28166	RANDOM	30.693

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]
-2.03		3.85	-0.53		4.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.916
r_dihedral_angle_3_deg	17.866
r_dihedral_angle_4_deg	16.157
r_dihedral_angle_1_deg	7.372
r_scangle_it	2.187
r_angle_refined_deg	1.604
r_scbond_it	1.237
r_angle_other_deg	0.925
r_mcangle_it	0.83
r_mcbond_it	0.674

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.916
r_dihedral_angle_3_deg	17.866
r_dihedral_angle_4_deg	16.157
r_dihedral_angle_1_deg	7.372
r_scangle_it	2.187
r_angle_refined_deg	1.604
r_scbond_it	1.237
r_angle_other_deg	0.925
r_mcangle_it	0.83
r_mcbond_it	0.674
r_chiral_restr	0.11
r_mcbond_other	0.054
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5480
Nucleic Acid Atoms	999
Solvent Atoms	50
Heterogen Atoms	111

Software

Software
Software Name	Purpose
HKL-2000	data collection
AMoRE	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.