Data quality metrics extracted from 5dqq.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 5DQQ 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
SSRL BEAMLINE BL12-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL12-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2015-02-24
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1, 1.006, 1.25465, 1.3854, 1.75
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing #1
_software.classification
SHARP
Phasing #2
_software.classification
DM
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
88.18 154.81 219.77 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000001.006001.254651.385401.75000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 109.885 20.944 3.000
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.700 20.000 2.700
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.156 0.022 0.732
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.156 0.025 7.328
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 287001 51 67146
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 21275 9 9056
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.42 66.29 0.31
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.9 7.0 81.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.3 - 7.3
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
5DQQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-09-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.7 - 2.872 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2970 / 0.3394
Structure solution method
_refine.pdbx_method_to_determine_struct
MIRAS