Experiment: 2O7H

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	293	30% 2-Proponal, 0.2M Sodium Citrate, 0.1M Sodium cacodylate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.82	32.34

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.051	α = 90
b = 56.256	β = 129.05
c = 54.863	γ = 90

Symmetry
Space Group	C 1 2 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	IMAGE PLATE	MARRESEARCH	Osmic mirrors	2006-04-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.86	50	98.8			15146	15146		-3

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	1.86	1.91	98.2		0.162	7.59

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1ZIJ	1.86	42.6	14384	759	99.58	0.18128	0.18128	0.17855	0.23097	RANDOM	21.84

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]
1.22		0.71	-0.72		0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.022
r_dihedral_angle_3_deg	15.36
r_dihedral_angle_4_deg	13.213
r_scangle_it	7.69
r_scbond_it	5.429
r_dihedral_angle_1_deg	3.274
r_mcangle_it	3.14
r_mcbond_it	2.16
r_angle_refined_deg	1.102
r_symmetry_hbond_refined	0.435

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.022
r_dihedral_angle_3_deg	15.36
r_dihedral_angle_4_deg	13.213
r_scangle_it	7.69
r_scbond_it	5.429
r_dihedral_angle_1_deg	3.274
r_mcangle_it	3.14
r_mcbond_it	2.16
r_angle_refined_deg	1.102
r_symmetry_hbond_refined	0.435
r_nbtor_refined	0.29
r_nbd_refined	0.191
r_symmetry_vdw_refined	0.189
r_xyhbond_nbd_refined	0.155
r_chiral_restr	0.07
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1596
Nucleic Acid Atoms
Solvent Atoms	184
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345	data collection
XDS	data reduction
XSCALE	data scaling
PHASER	phasing

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.