Data quality metrics extracted from 2aao.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 2AAO 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 ID14-4
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID14-4
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-05-20
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9766, 0.9795, 0.95
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (5.0; Murshudov, G.N.; ccp4@dl.ac.uk)
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}
35.968 88.154 117.552 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.976600.979500.95000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.030
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 2.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.095 0.167
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 25329 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 19.50 2.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.3 86.7
Multiplicity 
_reflns.pdbx_redundancy
 9.2 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2AAO
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2005-07-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
14.7 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2130 / 0.2540
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD