Data quality metrics extracted from 6a2j.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 6A2J 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
SPRING-8 BEAMLINE BL44XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL44XU
Temperature [K]
_diffrn.ambient_temp
40
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2017-07-21
Detector
_diffrn_detector.type
RAYONIX MX300HE
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
SOLVE (2.13)
Refinement
_software.classification
PHENIX (1.9_1692)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
90.465 90.465 147.309 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.031 29.031 2.320
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 6.960 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.126 0.048 1.230
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.140 0.053 1.372
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 22834 720 3385
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 8.02 26.88 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.6 99.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.2 5.2 5.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.997 0.494

Refinement
PDB entry ID
_entry.id
6A2J
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-06-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.0 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2064 / 0.2287
Structure solution method
_refine.pdbx_method_to_determine_struct
MIRAS