Data quality metrics extracted from 9n3x.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 9N3X at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Temperature [K]
_diffrn.ambient_temp
90
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-04-23
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9753, 1.0070, 1.0088, 1.0108
Software
Data collection
_software.classification
Blu-Ice
Data reduction
_software.classification
XDS
Data scaling #1
_software.classification
Aimless (0.8.2)
Data scaling #2
_software.classification
pointless (1.13.4)
Phasing #1
_software.classification
SHELXCD
Phasing #2
_software.classification
SHELXDE
Model building
_software.classification
Coot (0.9.8.95)
Refinement
_software.classification
REFMAC (5.8.0430 (refmacat 0.4.88))
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
108.102 108.102 187.713 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.975301.007001.008801.01080 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 49.950 20.000 2.330
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.198 6.540 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.334 - -
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.342 0.070 1.630
Rpim 
_reflns.pdbx_Rpim_I_all
 0.073 - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 33732 2399 10026
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 15.30 40.87 2.19
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.7 99.4
Multiplicity 
_reflns.pdbx_redundancy
 39.8 - -
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.790

Refinement
PDB entry ID
_entry.id
9N3X
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2025-01-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.9 - 2.198 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1907 / 0.2268
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD