3VA4

Crystal structure of the mammalian MDC1 FHA domain complexed with CHK2 pThr68 peptide

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	1.26M (NH4)2SO4, 0.2M NaCl, 0.1M CHES, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
	25.96

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 28.508	α = 90
b = 70.224	β = 90
c = 101.335	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 315r		2011-03-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSRRC BEAMLINE BL13B1	0.9762	NSRRC	BL13B1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.54	57.72	99.3	0.037	0.037	31.5	4.6	31096	30878	2	3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.54	1.6	99.3		0.508	0.508	2.2	4.5	3039

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.54	50	31042	29179	1546	98.98	0.1616	0.1616	0.15925	0.20465	RANDOM	23.648

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]
-0.91			-0.01		0.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.372
r_dihedral_angle_4_deg	23.767
r_sphericity_free	20.219
r_dihedral_angle_3_deg	16.827
r_sphericity_bonded	13.584
r_rigid_bond_restr	7.855
r_dihedral_angle_1_deg	6.665
r_angle_refined_deg	2.293
r_chiral_restr	0.171
r_bond_refined_d	0.022

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.372
r_dihedral_angle_4_deg	23.767
r_sphericity_free	20.219
r_dihedral_angle_3_deg	16.827
r_sphericity_bonded	13.584
r_rigid_bond_restr	7.855
r_dihedral_angle_1_deg	6.665
r_angle_refined_deg	2.293
r_chiral_restr	0.171
r_bond_refined_d	0.022
r_gen_planes_refined	0.015

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1782
Nucleic Acid Atoms
Solvent Atoms	153
Heterogen Atoms

Software

Software
Software Name	Purpose
HKL-2000	data collection
SHELXS	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.