Data quality metrics extracted from 4u6l.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 4U6L 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
PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Photon Factory
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL-5A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2013-10-27
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.60366, 1.60546, 1.0
Software
Data reduction
_software.classification
CrystalClear
Data scaling
_software.classification
d*TREK
Phasing #1
_software.classification
PHENIX
Phasing #2
_software.classification
SOLVE
Model building
_software.classification
SOLVE
Refinement
_software.classification
CNS
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
48.52 48.52 46.52 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.603661.605461.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 42.020 42.020 1.970
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.900 4.090 1.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.030 0.015 0.316
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 53970 5548 5493
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 4976 507 503
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 32.60 118.10 6.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 98.1 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.8 10.9 10.8
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4U6L
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-07-29
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
42.0 - 1.900 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2505 / 0.2752
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD