Data quality metrics extracted from 3no2.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 3NO2 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
SSRL BEAMLINE BL11-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL11-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-04-08
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91837,0.97941,0.97894
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHELXD
Phasing #3
_software.classification
autoSHARP
Refinement
_software.classification
REFMAC (5.5.0110; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
46.173 63.798 105.600 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.918370.979410.97894 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 27.993 27.993 1.400
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.350 2.910 1.350
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.058 0.025 0.505
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.075 0.032 0.657
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 297194 31143 28471
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 68533 13079 13087
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.61 31.60 1.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.7 98.7 95.2
  Multiplicity - - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3NO2
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-06-24
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
28.0 - 1.350 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1468 / 0.1595
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD