Data quality metrics extracted from 5whp.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 5WHP 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
APS BEAMLINE 24-ID-E
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-E
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-10-16
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9791
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
SHELXD
Refinement
_software.classification
REFMAC (5.7.0032)
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}
15.33 4.84 23.57 90.00 96.91 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 15.220 15.220 1.030
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.000 4.250 1.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.086 0.068 0.104
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.096 0.083 0.125
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 1823 23 57
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.97 14.57 7.59
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 87.6 62.2 37.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.9 3.3 2.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.993 0.989 0.980

Refinement
PDB entry ID
_entry.id
5WHP
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-07-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
15.2 - 1.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.0866 / 0.0929
Structure solution method
_refine.pdbx_method_to_determine_struct
AB INITIO PHASING