Data quality metrics extracted from 3a15.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 3A15 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
SPRING-8 BEAMLINE BL41XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL41XU
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-02-06
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.7379, 1.7404, 1.7200
Software
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data reduction #2
_software.classification
HKL-2000
Data scaling #1
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling #2
_software.classification
HKL-2000
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHELXD
Refinement
_software.classification
REFMAC (refmac_5.2.0019; 24/04/2001; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
97.904 77.066 104.831 90.00 101.06 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000001.737901.740401.72000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 20.000 1.860
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.790 3.870 1.790
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.057 0.036 0.325
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 141582 14448 13938
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 22.83 - 2.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 99.8 98.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.4 5.4 2.8
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3A15
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-03-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.9 - 1.790 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1610 / 0.1930
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD