Data quality metrics extracted from 3ce8.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 3CE8 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
SSRL BEAMLINE BL11-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL11-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-02-03
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91837, 0.97926, 0.97879
Software
Data collection
_software.classification
MAR345 (CCD)
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk)
Phasing #1
_software.classification
SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHARP
Phasing #3
_software.classification
SHELXD
Model building
_software.classification
MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement #1
_software.classification
REFMAC (5.4.0067; Murshudov, G.N.; ccp4@dl.ac.uk)
Refinement #2
_software.classification
PHENIX (P.D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 3
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
71.285 71.285 71.285 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.918370.979260.97879 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.099 29.099 2.460
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.400 10.730 2.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.065 0.048 0.619
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 329 2681
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 4934 62 364
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.30 12.00 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 90.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.2 5.3 7.4
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3CE8
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-02-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.1 - 2.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1960 / 0.2360
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD