Data quality metrics extracted from 1tqh.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 1TQH 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
APS BEAMLINE 22-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
22-ID
Temperature [K]
_diffrn.ambient_temp
95
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-03-06
Detector
_diffrn_detector.type
MAR CCD 165 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97920, 0.97933, 0.971602, 0.987072
Software
Data collection #1
_software.classification
HKL-2000
Data collection #2
_software.classification
MAR345
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing #1
_software.classification
SOLVE
Phasing #2
_software.classification
RESOLVE
Model building #1
_software.classification
RESOLVE
Model building #2
_software.classification
ARP/wARP
Refinement
_software.classification
SHELXL-97
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}
55.654 58.205 179.045 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.999970.979200.979330.971600.98707 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.690
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.630 1.630
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.155 0.181
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 36452 35555
<I/σ(I)> 
_reflns_shell.meanI_over_sigI_obs
 - 14.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.5 90.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.2 6.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1TQH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-06-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
10.0 - 1.630 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1681 / 0.2279
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD