Data quality metrics extracted from 2ree.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 2REE 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
APS BEAMLINE 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2006-06-06
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97939, 0.97934, 0.97945, 0.96112
Software
Data collection
_software.classification
Blu-Ice
Data reduction
_software.classification
DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing #1
_software.classification
SOLVE (2.10; 8-Jun-2005; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2
_software.classification
RESOLVE (2.10; 09-Aug-2005; 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 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
91.463 91.463 138.877 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979390.979340.979450.96112 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 43.400 2.020
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.950 1.950
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.069 0.555
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 49722 4850
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 13.70 4.97
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 99.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.2 11.1
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2REE
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-09-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
43.4 - 1.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1720 / 0.2110
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD