Data quality metrics extracted from 4u9u.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 4U9U 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
SLS BEAMLINE X06SA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X06SA
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2007-04-30
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0, 1.07152, 1.07208, 1.0628
Software
Data reduction #1
_software.classification
XDS
Data reduction #2
_software.classification
XSCALE
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
SOLVE
Model building
_software.classification
Coot
Refinement
_software.classification
PHENIX (phenix.refine: 1.9_1692)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
73.43 89.07 90.48 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000001.071521.072081.06280 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 45.000 45.000 1.650
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.550 10.000 1.550
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.109 0.053 2.987
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.111 0.054 3.076
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 1925204 7096 254536
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 86120 377 14453
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 16.51 43.92 0.96
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.4 97.4 98.4
Multiplicity 
_reflns.pdbx_redundancy
 22.3 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4U9U
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-08-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.0 - 1.550 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1618 / 0.1964
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD