Data quality metrics extracted from 6i56.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 6I56 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
DIAMOND BEAMLINE I04
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I04
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-02-17
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97954
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.3)
Phasing
_software.classification
CRANK2
Refinement
_software.classification
REFMAC (5.8.0238)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
85.810 106.467 158.842 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97954 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.860 29.840 2.160
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.120 11.020 2.120
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.148 0.035 2.072
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.156 0.038 2.181
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.049 0.013 0.676
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 83224 660 4534
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.00 - 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 95.3 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.0 8.6 10.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.513

Refinement
PDB entry ID
_entry.id
6I56
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-11-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.9 - 2.120 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1726 / 0.2208
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD