Data quality metrics extracted from 1jto.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 1JTO 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
ROTATING ANODE
Source details
_diffrn_source.type
ENRAF-NONIUS
Temperature [K]
_diffrn.ambient_temp
298.0
Detector technology
_diffrn_detector.detector
DIFFRACTOMETER
Collection date
_diffrn_detector.pdbx_collection_date
1996-05-01
Detector
_diffrn_detector.type
ENRAF-NONIUS FAST
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.5418
Software
Data collection
_software.classification
Enraf (Nonius)
Data reduction
_software.classification
ENRAF (NONIUS)
Data scaling #1
_software.classification
SCALA
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing
_software.classification
AMoRE
Refinement
_software.classification
CNS
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}
68.68 69.71 113.68 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.54180 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.560
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.114 0.420
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 17829 1170
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.10 1.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.4 84.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.4 3.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1JTO
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-08-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1732 / 0.2397
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB ENTRY 1MEL