Data quality metrics extracted from 5c54.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 5C54 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
2013-11-28
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97908, 0.96406, 0.97929
Software
Data collection
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SOLVE
Model building
_software.classification
RESOLVE
Refinement
_software.classification
PHENIX (phenix.refine: 1.8.3_1479)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
80.506 96.285 163.288 90.00 92.33 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979080.964060.97929 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.660
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.600 3.450 1.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.088 0.048 0.634
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.094 0.052 0.680
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.034 0.019 0.247
Total number of observations 
_reflns.pdbx_number_measured_all
 2416688 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 319011 32862 31290
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 11.20 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.7 99.2 96.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.6 7.3 7.5
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.998 0.855

Refinement
PDB entry ID
_entry.id
5C54
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-06-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
34.3 - 1.601 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1633 / 0.1937
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD