Experiment: 3E3P

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	298	70% Tacsimate, 0.1 M Bis Tris propane, pH 7.0, vapor diffusion, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.9
2.5	50.6

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 70.205	α = 90
b = 155.717	β = 90
c = 158.768	γ = 90

Symmetry
Space Group	C 2 2 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 300 mm CCD		2007-08-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.9184	APS	23-ID-D

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	2	50	92.3	0.087		6.6		54336

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)
	2	2.07	66.6		0.691		5	3879

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	MOLECULAR REPLACEMENT	THROUGHOUT	2	40	54222	2740	92.18	0.226	0.224	0.271	RANDOM	46.061

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]
5.32			-3.17		-2.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.731
r_dihedral_angle_4_deg	15.025
r_dihedral_angle_3_deg	13.636
r_dihedral_angle_1_deg	5.07
r_scangle_it	3.19
r_mcangle_it	2.215
r_scbond_it	2.109
r_mcbond_it	1.317
r_angle_refined_deg	1.188
r_angle_other_deg	0.848

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.731
r_dihedral_angle_4_deg	15.025
r_dihedral_angle_3_deg	13.636
r_dihedral_angle_1_deg	5.07
r_scangle_it	3.19
r_mcangle_it	2.215
r_scbond_it	2.109
r_mcbond_it	1.317
r_angle_refined_deg	1.188
r_angle_other_deg	0.848
r_mcbond_other	0.321
r_chiral_restr	0.071
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5415
Nucleic Acid Atoms
Solvent Atoms	195
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
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 R01GM133198.