Data quality metrics extracted from 2inq.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 2INQ at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
NEUTRON DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
LAUE
Temperature [K]
_diffrn.ambient_temp
293.0
Detector technology
_diffrn_detector.detector
AREA DETECTOR
Collection date
_diffrn_detector.pdbx_collection_date
2005-02-15
Detector
_diffrn_detector.type
TIME-OF-FLIGHT MULTIWIRE HE3 NEUTRON DETECTOR
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.6-7.0
Software
Data reduction
_software.classification
d*TREK (MODIFIED FOR TIME-OF- FLIGHT SPOT INTEGRATION)
Data scaling #1
_software.classification
d*TREK (modified for Time-of-Flight data collection)
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing
_software.classification
SHELXL-97
Model building
_software.classification
SHELXL-97
Refinement
_software.classification
SHELXL-97
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
93.12 93.12 73.87 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.600007.00000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 38.600 2.290
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.170 2.170
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.pdbx_Rsym_value
 0.136 0.325
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 14213 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 3.70 1.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 79.7 63.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.9 1.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2INQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2006-10-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
6.5 - 2.200 Å
Rfree
_refine.ls_R_factor_R_free
0.2330
WARNING: no Rwork given (but Rfree)!?
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS
Starting model
_refine.pdbx_starting_model
3DRC (293 K E. COLI DHFR/MTX X-RAY STRUCTURE, 1.7A RESOLUTION)