Data quality metrics extracted from 1thf.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 1THF 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
EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
EMBL/DESY, HAMBURG
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BW7A
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
1997-12-15
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9789, 0.9795, 0.98085
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHARP
Refinement
_software.classification
REFMAC
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
79.68 44.42 63.91 90.00 112.01 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978900.979500.98085 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 38.000 1.440
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.400 1.400
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.074 0.113
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 38416 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 20.60 7.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.9 94.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.3 3.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1THF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
1998-09-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 1.450 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1780 / 0.2140
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD