Experiment: 2D3R

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	16% PEG 4000, 0.125M sodium acetate, 0.1M Tris-HCL, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.4	48

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 60.213	α = 90
b = 125.44	β = 90
c = 126.14	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	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM16	1.072	ESRF	BM16

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	2.8	50	63.9			24248	16570	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.79	2.96	48

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MOLECULAR REPLACEMENT	THROUGHOUT	2.9	49.8	2	11147	11147	625		0.18	0.18003	0.17774	0.21995	RANDOM	36.4

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]
-0.58			-0.41		0.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.746
r_dihedral_angle_3_deg	19.589
r_dihedral_angle_4_deg	15.086
r_dihedral_angle_1_deg	9.053
r_mcangle_it	1.652
r_angle_refined_deg	1.519
r_scangle_it	1.38
r_mcbond_it	1.352
r_symmetry_vdw_refined	1.008
r_scbond_it	0.782

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.746
r_dihedral_angle_3_deg	19.589
r_dihedral_angle_4_deg	15.086
r_dihedral_angle_1_deg	9.053
r_mcangle_it	1.652
r_angle_refined_deg	1.519
r_scangle_it	1.38
r_mcbond_it	1.352
r_symmetry_vdw_refined	1.008
r_scbond_it	0.782
r_chiral_restr	0.374
r_nbtor_refined	0.311
r_symmetry_hbond_refined	0.277
r_nbd_refined	0.242
r_xyhbond_nbd_refined	0.176
r_metal_ion_refined	0.118
r_bond_refined_d	0.012
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7176
Nucleic Acid Atoms
Solvent Atoms	74
Heterogen Atoms	8

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
AMoRE	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.