Experiment: 6PU4

ELECTRON CRYSTALLOGRAPHY

Symmetry
Space Group	P 43 21 2

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	2.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.7	2.83	97.2		1.972	0.169	0.9	3.8

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
ELECTRON CRYSTALLOGRAPHY	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 5K7S	2.1	27.66	13788	897	96.211	0.224	0.2206	0.267	Copied from PDB entry 5K7S	11.979

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]
0.317			0.317		-0.634

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.3
r_dihedral_angle_4_deg	20.655
r_dihedral_angle_3_deg	15.578
r_dihedral_angle_1_deg	6.841
r_lrange_it	2.969
r_lrange_other	2.963
r_scangle_it	1.511
r_scangle_other	1.511
r_angle_refined_deg	1.472
r_angle_other_deg	1.406

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.3
r_dihedral_angle_4_deg	20.655
r_dihedral_angle_3_deg	15.578
r_dihedral_angle_1_deg	6.841
r_lrange_it	2.969
r_lrange_other	2.963
r_scangle_it	1.511
r_scangle_other	1.511
r_angle_refined_deg	1.472
r_angle_other_deg	1.406
r_mcangle_it	0.983
r_mcangle_other	0.982
r_scbond_it	0.893
r_scbond_other	0.893
r_mcbond_it	0.613
r_mcbond_other	0.613
r_metal_ion_refined	0.237
r_nbd_refined	0.22
r_nbd_other	0.207
r_symmetry_nbd_other	0.199
r_symmetry_xyhbond_nbd_refined	0.192
r_symmetry_nbd_refined	0.173
r_nbtor_refined	0.17
r_xyhbond_nbd_refined	0.154
r_symmetry_nbtor_other	0.081
r_chiral_restr	0.06
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_gen_planes_other	0.001
r_bond_other_d

Sample
Proteinase K

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)	2.1
Resolution Method	DIFFRACTION PATTERN/LAYERLINES
Other Details
Refinement Type
Symmetry Type	3D CRYSTAL
Space Group Name
Length a	67.4801
Length b	67.4801
Length c	67.4801
Angle Alpha	90
Angle Beta	90
Angle Gamma	90

Map-Model Fitting and Refinement
Id	1 (5K7S)
Refinement Space	RECIPROCAL
Refinement Protocol	OTHER
Refinement Target
Overall B Value	13.054
Fitting Procedure
Details	Electron scattering factors

Data Acquisition
Detector Type	FEI FALCON III (4k x 4k)
Electron Dose (electrons/Å**2)	0.01

Imaging Experiment	1
Date of Experiment
Temperature (Kelvin)
Microscope Model	FEI TALOS ARCTICA
Minimum Defocus (nm)
Maximum Defocus (nm)
Minimum Tilt Angle (degrees)
Maximum Tilt Angle (degrees)
Nominal CS
Imaging Mode	DIFFRACTION
Specimen Holder Model	FEI TITAN KRIOS AUTOGRID HOLDER
Nominal Magnification
Calibrated Magnification
Source	FIELD EMISSION GUN
Acceleration Voltage (kV)	200
Imaging Details

Image Processing
CTF Correction Type	CTF Correction Details	Number of Particles Selected	Particle Selection Details
NONE

6PU4