Data quality metrics extracted from 3akl.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 3AKL 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
PAL/PLS BEAMLINE 4A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
PAL/PLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
4A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2009-05-14
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0064, 1.0084, 1.0087, 0.9918
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing
_software.classification
SOLVE
Refinement #1
_software.classification
REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #2
_software.classification
PHENIX (1.5_2)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
60.133 74.835 75.815 78.84 71.36 85.44
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000001.006401.008401.008700.99180 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.950
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.900 2.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.139 0.360
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 27093 1251
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 19.82 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.4 94.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.7 3.6
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3AKL
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-07-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.9 - 2.900 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1892 / 0.2796
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD