Data quality metrics extracted from 5tuh.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 5TUH at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ALS BEAMLINE 12.3.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
12.3.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2015-06-25
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0714, 1.0448, 1.0718
Software
Data reduction
_software.classification
XSCALE
Data scaling
_software.classification
Aimless (0.5.8; 19/03/15; Phil Evans)
Phasing
_software.classification
SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Refinement
_software.classification
PHENIX (1.10_2155: ???)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
83.023 100.316 62.816 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.071401.044801.07180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 44.816 44.820 1.970
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.929 9.050 1.930
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.095 0.032 0.976
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs
 20112 - -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.90 - 2.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 98.2 99.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.2 6.1 7.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.724

Refinement
PDB entry ID
_entry.id
5TUH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2016-11-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
44.8 - 1.929 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1806 / 0.2132
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD