Experiment: 4YE1

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3TYI

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	18 % PEG 8000, 50 mM NaCl, 100 mM MgCl2, 50 mM sodium cacodylate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.42

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 35.85	α = 90
b = 56.07	β = 90
c = 108.04	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	MARMOSAIC 225 mm CCD		2011-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.872600	ESRF	ID23-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	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	1.392	108	100	0.088	0.095	0.035	14.6	7.2	44554	44554

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.39	1.47	100		0.418	0.418	0.168	1.8	7.1	6395

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3TYI	1.39	26.38	42297	2245	99.97	0.1318	0.1303	0.1597	RANDOM	10.634

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]
-0.44			-0.14		0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	30.968
r_dihedral_angle_2_deg	30.745
r_dihedral_angle_4_deg	28.47
r_sphericity_bonded	17.854
r_rigid_bond_restr	14.319
r_dihedral_angle_3_deg	12.073
r_dihedral_angle_1_deg	6.185
r_angle_refined_deg	1.319
r_angle_other_deg	1.16
r_mcangle_it	0.921

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	30.968
r_dihedral_angle_2_deg	30.745
r_dihedral_angle_4_deg	28.47
r_sphericity_bonded	17.854
r_rigid_bond_restr	14.319
r_dihedral_angle_3_deg	12.073
r_dihedral_angle_1_deg	6.185
r_angle_refined_deg	1.319
r_angle_other_deg	1.16
r_mcangle_it	0.921
r_mcbond_it	0.754
r_mcbond_other	0.75
r_chiral_restr	0.089
r_gen_planes_other	0.013
r_gen_planes_refined	0.01
r_bond_refined_d	0.009
r_bond_other_d	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1690
Nucleic Acid Atoms
Solvent Atoms	422
Heterogen Atoms	236

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling
PHASER	phasing
PDB_EXTRACT	data extraction

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 R01GM157729.