Data quality metrics extracted from 3h7c.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 3H7C 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
APS BEAMLINE 23-ID-D
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-D
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2009-04-06
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.96350,0.97943,0.97957
Software
Data collection
_software.classification
HKL-2000
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data reduction #2
_software.classification
HKL-2000
Data scaling #1
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling #2
_software.classification
HKL-2000
Phasing #1
_software.classification
RESOLVE (Thomas C. Terwilliger; terwilliger@lanl.gov)
Phasing #2
_software.classification
AutoSol
Refinement
_software.classification
REFMAC (5.5.0066; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
123.715 69.932 50.917 90.0 98.4 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.963500.979430.97957 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.530
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.500 1.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.098 0.444
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 68398 3395
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 19.60 4.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.5 6.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3H7C
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-04-24
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
50.0 - 1.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1460 / 0.1740
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD