Data quality metrics extracted from 6ie5.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 6IE5 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
SSRF BEAMLINE BL17U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL17U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2017-11-10
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9792
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
56.204 56.204 188.243 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97920 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.340
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.300 6.240 2.300
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.204 0.096 0.662
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.211 0.100 0.688
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.056 0.026 0.184
Total number of observations 
_reflns.pdbx_number_measured_all
 203552 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 14873 752 767
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 3.80 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 98.4 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.7 13.7 13.4
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.998 0.955

Refinement
PDB entry ID
_entry.id
6IE5
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-09-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.5 - 2.298 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2012 / 0.2228
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given