Experiment: 6PU5

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	2.1

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)
	2.1	2.16	92.6		1.612	0.269	1	3.5

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	2.7	2.7	6483	421	97.621	0.234	0.2313	0.2659	Copied from PDB entry 5K7S	20.835

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]
-0.293			-0.293		0.585

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.277
r_dihedral_angle_4_deg	16.422
r_dihedral_angle_3_deg	15.494
r_dihedral_angle_1_deg	6.585
r_lrange_other	4.607
r_lrange_it	4.606
r_scangle_it	2.837
r_scangle_other	2.836
r_mcangle_it	2.221
r_mcangle_other	2.221

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.277
r_dihedral_angle_4_deg	16.422
r_dihedral_angle_3_deg	15.494
r_dihedral_angle_1_deg	6.585
r_lrange_other	4.607
r_lrange_it	4.606
r_scangle_it	2.837
r_scangle_other	2.836
r_mcangle_it	2.221
r_mcangle_other	2.221
r_scbond_it	1.615
r_scbond_other	1.614
r_angle_refined_deg	1.425
r_angle_other_deg	1.352
r_mcbond_it	1.267
r_mcbond_other	1.264
r_nbd_other	0.26
r_nbd_refined	0.221
r_symmetry_nbd_other	0.202
r_nbtor_refined	0.174
r_symmetry_nbd_refined	0.16
r_xyhbond_nbd_refined	0.138
r_symmetry_nbtor_other	0.082
r_chiral_restr	0.051
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_gen_planes_other	0.002
r_symmetry_xyhbond_nbd_refined	0.002
r_bond_other_d	0.001

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)	2.7
Resolution Method	DIFFRACTION PATTERN/LAYERLINES
Other Details
Refinement Type
Symmetry Type	3D CRYSTAL
Space Group Name
Length a	66.6714
Length b	66.6714
Length c	66.6714
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	23.033
Fitting Procedure
Details	Electron scattering factors

Data Acquisition
Detector Type	FEI CETA (4k x 4k)
Electron Dose (electrons/Å**2)	0.024069

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

6PU5