Experiment: 3DIE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	30%(v/v) Polyethylene glycol 400, 0.1M sodium acetate pH 4.6, 0.1M cadmium chloride, vapor diffusion, hanging drop, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.81	56.23

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 88.703	α = 90
b = 84.451	β = 90
c = 34.699	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	CCD	MAR CCD 165 mm		2007-04-01		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11	0.8152	EMBL/DESY, HAMBURG	X11

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	1.85	61.2		0.112	0.19	11.5			22762

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		THROUGHOUT	1.85	61.2	21599	1163	98.86	0.193	0.192	0.22	RANDOM	32.715

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]
-0.49			0.24		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.937
r_dihedral_angle_1_deg	20.09
r_dihedral_angle_3_deg	13.764
r_scangle_it	4.081
r_scbond_it	2.606
r_angle_refined_deg	1.648
r_mcangle_it	1.446
r_mcbond_it	1.078
r_symmetry_metal_ion_refined	0.571
r_metal_ion_refined	0.353

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.937
r_dihedral_angle_1_deg	20.09
r_dihedral_angle_3_deg	13.764
r_scangle_it	4.081
r_scbond_it	2.606
r_angle_refined_deg	1.648
r_mcangle_it	1.446
r_mcbond_it	1.078
r_symmetry_metal_ion_refined	0.571
r_metal_ion_refined	0.353
r_nbtor_refined	0.302
r_symmetry_hbond_refined	0.274
r_xyhbond_nbd_refined	0.27
r_symmetry_vdw_refined	0.253
r_nbd_refined	0.223
r_chiral_restr	0.118
r_bond_refined_d	0.013
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1539
Nucleic Acid Atoms
Solvent Atoms	141
Heterogen Atoms	6

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
DENZO	data reduction
SCALEPACK	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.