Data quality metrics extracted from 3qf6.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 3QF6 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
NEUTRON DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
LAUE
Source type
_diffrn_source.source
NUCLEAR REACTOR
Source details
_diffrn_source.type
ILL BEAMLINE LADI III
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ILL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
LADI III
Temperature [K]
_diffrn.ambient_temp
298
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
2008-05-23
Detector
_diffrn_detector.type
LADI III
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
3.18-4.22
Software
Data collection
_software.classification
QLD
Data reduction
_software.classification
LAUEGEN
Data scaling #1
_software.classification
LSCALE
Data scaling #2
_software.classification
SCALA
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.6.4_486; Paul D. Adams; PDAdams@lbl.gov)
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}
32.729 39.123 46.537 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
3.180004.22000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.950 1.950
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.850 1.850
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.140 0.195
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 4803 544
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.50 5.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 89.3 71.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 14.8 5.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3QF6
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-01-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.9 - 1.850 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1618 / 0.2163
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given