Data quality metrics extracted from 1xxo.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 1XXO 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 8.3.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.3.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2004-02-19
Detector
_diffrn_detector.type
ADSC QUANTUM 210
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.339794, 1.105523, 1.033204
Software
Data collection
_software.classification
Blu-Ice
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
CNS
Refinement
_software.classification
CNS (1.1)
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}
46.949 55.386 54.840 90.00 108.17 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.339791.105521.03320 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.000 1.900
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 1.800
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.063 0.271
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 22952 1699
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.90 2.20
Completeness [%] 
_reflns.percent_possible_obs
 92.4 -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.1 1.4
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1XXO
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-11-07
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
34.7 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1830 / 0.2310
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD