Data quality metrics extracted from 1h7s.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 1H7S 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
NSLS BEAMLINE X9B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X9B
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2000-10-15
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9686,0.9788,0.9793,0.98,0.79
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SOLVE
Refinement
_software.classification
CNS (0.9)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
74.157 74.851 135.340 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.968600.978800.979300.980000.79000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 30.000 1.980
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.950 1.950
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.062 0.318
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 53805 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 18.50 1.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.7 99.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.4 2.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1H7S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-07-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 1.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2180 / 0.2430
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD