Data quality metrics extracted from 5ctd.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 5CTD 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
ALS BEAMLINE 4.2.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
4.2.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-03-23
Detector
_diffrn_detector.type
NOIR-1
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97872, 0.97918, 0.96487
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SOLVE
Refinement
_software.classification
PHENIX (1.9_1692)
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}
27.89 55.92 62.10 90.00 92.86 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978720.979180.96487 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.630
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.599 4.340 1.599
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.084 0.066 0.360
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.097 0.077 0.435
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.049 0.039 0.241
Total number of observations 
_reflns.pdbx_number_measured_all
 92373 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 24414 1276 1095
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 15.60 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.7 96.8 88.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.8 3.7 3.0
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.994 0.770

Refinement
PDB entry ID
_entry.id
5CTD
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-07-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.5 - 1.599 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1771 / 0.2025
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD