Data quality metrics extracted from 6paj.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 6PAJ 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
ESRF BEAMLINE BM16
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BM16
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2005-10-25
Detector
_diffrn_detector.type
MAR CCD 165 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979,0.9505
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (3.2.19)
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (5.8.0222)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
61.212 58.952 70.860 90.00 102.86 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979000.95050 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 69.082 69.082 2.100
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.990 6.290 1.990
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.052 0.039 0.346
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.061 0.045 0.400
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 132910 3742 19809
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 33780 996 4923
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 19.90 13.40 2.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 88.8 99.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.9 3.8 4.0
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
6PAJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-06-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.9 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1868 / 0.2461
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD