Data quality metrics extracted from 3acp.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 3ACP 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 BL44XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL44XU
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-02-13
Detector
_diffrn_detector.type
Bruker DIP-6040
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97914, 0.9794, 0.96417
Software
Data reduction #1
_software.classification
DENZO
Data reduction #2
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
DM (Kevin Cowtan; kowtan@ysbl.york.ac.uk)
Phasing #3
_software.classification
SHARP
Refinement
_software.classification
REFMAC (5.2.0019; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 64
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
78.581 78.581 110.122 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.900000.979140.979400.96417 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 39.280 2.110
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
 0.046 0.405
  Rmeas - -
  Rpim - -
Total number of observations 
_reflns.pdbx_number_measured_all
 158070 -
Total number unique 
_reflns.number_obs
 26081 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.10 2.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy
 5.3 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3ACP
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-01-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.3 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2000 / 0.2550
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD