Data quality metrics extracted from 1t11.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 1T11 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 5ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
5ID-B
Temperature [K]
_diffrn.ambient_temp
93
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-07-19
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9796, 0.9797, 1.0034
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
d*TREK
Phasing
_software.classification
SHARP
Refinement
_software.classification
CNS (1.1)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 41
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
189.86 189.86 62.06 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.949800.979600.979701.00340 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 44.750 2.590
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 2.500
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.052 0.364
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 78740 3512
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.90 3.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.1 92.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.5 3.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1T11
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-04-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
44.8 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2390 / 0.2900
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD
Starting model
_refine.pdbx_starting_model
Malonate crystal form solved with MAD (unpublished).