Data quality metrics extracted from 5e3n.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 5E3N 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
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2011-03-05
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97949
Software
Data scaling
_software.classification
Aimless (0.5.14)
Phasing
_software.classification
PHASER (2.2.1)
Refinement
_software.classification
PHENIX (phenix.refine: 1.9_1692)
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}
43.19 92.98 153.94 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97949 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 92.980 92.980 2.800
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.660 8.400 2.660
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.098 0.061 0.620
  Rmeas - - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.038 0.026 0.241
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 142367 4359 19357
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 18640 675 2664
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.30 17.60 2.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 98.8 99.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.6 6.5 7.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.996 0.994 0.918

Refinement
PDB entry ID
_entry.id
5E3N
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-10-03
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
39.8 - 2.660 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2166 / 0.2523
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