Data quality metrics extracted from 6de9.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 6DE9 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
APS BEAMLINE 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-04-11
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.74
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
Aimless (0.6.3)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 41 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
58.83 58.83 176.75 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.74000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 30.300 30.300 2.020
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.950 8.940 1.950
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.035 0.066 0.253
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.100 0.068 1.378
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.021 0.013 0.298
Total number of observations 
_reflns.pdbx_number_measured_all
 257706 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 11815 159 799
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 40.90 - 2.24
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 98.2 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 21.8 21.7 21.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.796

Refinement
PDB entry ID
_entry.id
6DE9
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-05-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.3 - 1.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1997 / 0.2210
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 3REE