4O62

CW-type zinc finger of ZCWPW2 in complex with the amino terminus of histone H3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	291	2 M ammonium sulfate, 2% PEG400, 0.1 M sodium HEPES, pH 7.5, vapor diffusion, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
4.6	73

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 127.095	α = 90
b = 127.095	β = 90
c = 63.046	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 315		2013-02-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	1.28303	APS	19-ID

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	1.78	41.46	100	0.07	20.1	5.5		36371

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	1.78	1.82	100		0.011	1.5	5.5	2051

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.78	41.46	36369	1587	99.92	0.1656	0.1646	0.186	THIN SHELLS (SFTOOLS)	36.6352

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]
-1.01	-0.5		-1.01		3.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.335
r_dihedral_angle_4_deg	16.769
r_dihedral_angle_3_deg	10.11
r_dihedral_angle_1_deg	6.334
r_mcangle_it	3.334
r_mcbond_it	2.489
r_mcbond_other	2.448
r_angle_refined_deg	1.37
r_angle_other_deg	0.747
r_chiral_restr	0.092

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.335
r_dihedral_angle_4_deg	16.769
r_dihedral_angle_3_deg	10.11
r_dihedral_angle_1_deg	6.334
r_mcangle_it	3.334
r_mcbond_it	2.489
r_mcbond_other	2.448
r_angle_refined_deg	1.37
r_angle_other_deg	0.747
r_chiral_restr	0.092
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1462
Nucleic Acid Atoms
Solvent Atoms	169
Heterogen Atoms	30

Software

Software
Software Name	Purpose
Aimless	data scaling
SHELX	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction

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.