Data quality metrics extracted from 6e58.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 6E58 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
2017-05-11
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979460
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.1)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
PHENIX (1.10.1_2155)
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}
89.169 105.829 259.275 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97946 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 38.890 38.890 2.820
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.750 12.600 2.750
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.171 0.057 0.853
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.204 0.068 1.033
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.108 0.035 0.569
Total number of observations 
_reflns.pdbx_number_measured_all
 193715 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 60381 674 4302
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 6.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.9 89.8 95.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.2 3.2 3.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.975 0.993 0.363

Refinement
PDB entry ID
_entry.id
6E58
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-07-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.9 - 2.750 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2093 / 0.2640
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 4NUY