Data quality metrics extracted from 2aqj.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 2AQJ 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
ESRF BEAMLINE ID14-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID14-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-11-19
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.934, 0.9796, 0.9798, 0.9252
Software
Data reduction
_software.classification
MOSFLM
Data scaling #1
_software.classification
SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk)
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing #1
_software.classification
SOLVE (2.03; 20-Sept-2002; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2
_software.classification
RESOLVE (2.03; 10-Aug-2002; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement
_software.classification
REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
67.630 67.630 276.027 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.934000.979600.979800.92520 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 54.660 1.900
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 1.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.071 0.337
  Rmeas - -
  Rpim - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 5997
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 57013 5997
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.40 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.0 93.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.1 5.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2AQJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2005-08-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
54.7 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1680 / 0.2020
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD