Data quality metrics extracted from 8fch.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 8FCH at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
NSLS-II BEAMLINE 17-ID-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS-II
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-12-07
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9201
Software
Data processing
_software.classification
autoPROC
Data reduction
_software.classification
XDS (Feb 5, 2021)
Data scaling #1
_software.classification
Aimless (0.7.7)
Data scaling #2
_software.classification
STARANISO (2.3.79)
Phasing
_software.classification
EPMR
Refinement
_software.classification
BUSTER (2.10.4)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
71.200 71.200 240.405 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.92010 Å

Diffraction limits
_reflns.pdbx_aniso_diffraction_limit_{1,2,3}
Principal axes of ellipsoid fitted to diffraction cut-off surface
_reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3]
2.474 Å 1.0000 0.0000 0.0000
2.474 Å 0.0000 0.0000 0.0000
1.904 Å 0.0000 0.0000 0.0000

Criteria used in determination of diffraction limits:
local <I/sigmaI>≥1.20

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 68.269 68.269 2.182
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.956 6.456 1.956
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.092 0.062 0.625
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.112 0.076 0.768
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.063 0.042 0.440
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 82054 3978 3546
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 27639 1382 1382
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.56 13.13 1.70
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 60.2 94.4 11.0
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 92.5 94.4 75.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.0 2.9 2.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.991 0.990 0.674
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 50.6 96.6 7.1
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 80.5 96.6 55.1
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 1.7 1.8 1.5
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.057 -0.010 -0.111
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.760 0.660 0.711

Refinement
PDB entry ID
_entry.id
8FCH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-12-01
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
68.3 - 1.956 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2344 / 0.2610
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5ZHI