Experiment: 6CLJ

ELECTRON CRYSTALLOGRAPHY

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1						2017-08-01

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
ELECTRON CRYSTALLOGRAPHY		THROUGHOUT	1.01	13.96	1717	167	80.27	0.20431	0.20512	0.19599	RANDOM	2.968

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]
-0.68	-0.07	-0.04	-0.29	-0.35	0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	62.215
r_dihedral_angle_3_deg	7.705
r_dihedral_angle_1_deg	5.348
r_angle_refined_deg	1.828
r_angle_other_deg	1.19
r_long_range_B_refined	0.793
r_long_range_B_other	0.755
r_scangle_other	0.658
r_mcangle_it	0.538
r_mcangle_other	0.536

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	62.215
r_dihedral_angle_3_deg	7.705
r_dihedral_angle_1_deg	5.348
r_angle_refined_deg	1.828
r_angle_other_deg	1.19
r_long_range_B_refined	0.793
r_long_range_B_other	0.755
r_scangle_other	0.658
r_mcangle_it	0.538
r_mcangle_other	0.536
r_scbond_it	0.442
r_scbond_other	0.436
r_mcbond_it	0.329
r_mcbond_other	0.312
r_chiral_restr	0.144
r_bond_refined_d	0.024
r_gen_planes_refined	0.012
r_gen_planes_other	0.001
r_bond_other_d
r_dihedral_angle_4_deg
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Sample
Synthetic proto-filament

Specimen Preparation
Sample Aggregation State	3D ARRAY
Vitrification Instrument	FEI VITROBOT MARK IV
Cryogen Name	ETHANE
Sample Vitrification Details

3D Reconstruction
Reconstruction Method	CRYSTALLOGRAPHY
Number of Particles
Reported Resolution (Å)	1.01
Resolution Method	DIFFRACTION PATTERN/LAYERLINES
Other Details
Refinement Type
Symmetry Type	3D CRYSTAL
Space Group Name
Length a	4.85
Length b	14.14
Length c	14.14
Angle Alpha	82.894
Angle Beta	85.706
Angle Gamma	82.894

Map-Model Fitting and Refinement
Id	1
Refinement Space	RECIPROCAL
Refinement Protocol	OTHER
Refinement Target
Overall B Value	2.968
Fitting Procedure
Details	Electron scattering factors

Data Acquisition
Detector Type	TVIPS TEMCAM-F416 (4k x 4k)
Electron Dose (electrons/Å**2)	0.00357

Imaging Experiment	1
Date of Experiment
Temperature (Kelvin)
Microscope Model	FEI TECNAI 20
Minimum Defocus (nm)
Maximum Defocus (nm)
Minimum Tilt Angle (degrees)
Maximum Tilt Angle (degrees)
Nominal CS
Imaging Mode	DIFFRACTION
Specimen Holder Model	GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER
Nominal Magnification
Calibrated Magnification
Source	FIELD EMISSION GUN
Acceleration Voltage (kV)	200
Imaging Details