Data quality metrics extracted from 9b1q.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 9B1Q 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-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS-II
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2024-02-10
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97934
Software
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
STARANISO
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0425)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
142.959 154.170 88.277 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97934 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]
2.608 Å 1.0000 0.0000 0.0000
3.336 Å 0.0000 0.0000 0.0000
3.666 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
 34.291 34.291 2.997
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.624 8.960 2.624
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.136 0.048 1.060
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.148 0.053 1.142
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.058 0.022 0.420
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 203088 9063 11616
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 31809 1590 1590
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.62 28.40 1.79
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 53.8 99.1 8.3
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 93.7 99.1 77.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.4 5.7 7.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.647
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 52.4 99.6 7.6
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 93.4 99.6 76.3
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 3.4 3.3 3.9
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.177 -0.298 -0.009
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.784 0.720 0.760

Refinement
PDB entry ID
_entry.id
9B1Q
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-03-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
34.3 - 2.624 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2023 / 0.2583
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given