Data quality metrics extracted from 6iaf.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 6IAF 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
ELETTRA BEAMLINE 5.2R
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ELETTRA
Beamline
_diffrn_source.pdbx_synchrotron_beamline
5.2R
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2012-10-29
Detector
_diffrn_detector.type
DECTRIS PILATUS 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.76116
Software
Data reduction #1
_software.classification
MOSFLM
Data reduction #2
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC (5.8.0238)
General information
Spacegroup name
_symmetry.space_group_name_H-M
F 4 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
183.72 183.72 183.72 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.953721.738931.76116 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 22.440 2.470 1.420
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.350 2.340 1.350
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.073 0.780 0.447
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.078 0.822 0.480
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.021 0.255 0.128
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 58512 1656 8388
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 22.30 3.50 6.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 14.2 10.2 13.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.996 - 0.767

Refinement
PDB entry ID
_entry.id
6IAF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-11-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
22.4 - 1.350 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1133 / 0.1407
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4LQH