Data quality metrics extracted from 4x8i.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 4X8I at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ESRF BEAMLINE ID29
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID29
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2012-08-11
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.71081
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
SHELX
Refinement
_software.classification
PHENIX (phenix.refine: dev_1839)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 41 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
203.908 203.908 112.443 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.71081 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.062 48.060 2.600
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 9.010 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.192 0.129 1.248
  Rmeas - - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.040 0.026 0.422
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 872739 23973 32244
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 39432 979 3500
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.60 42.80 1.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.1 99.3 77.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 22.1 24.5 9.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.481

Refinement
PDB entry ID
_entry.id
4X8I
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-12-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.1 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1781 / 0.2184
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD