Data quality metrics extracted from 1mqs.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 1MQS 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
ESRF BEAMLINE BM14
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BM14
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2002-06-17
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9875,0.9793,0.9789,0.9184
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing #1
_software.classification
SnB
Phasing #2
_software.classification
SOLVE
Phasing #3
_software.classification
RESOLVE
Model building
_software.classification
RESOLVE
Refinement
_software.classification
CNS (1.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
161.056 161.056 88.209 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.987500.979300.978900.91840 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 30.000 3.000
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.900 2.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.044 0.552
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 26182 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 13.30 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy
 7.7 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1MQS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2002-09-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.0 - 3.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2573 / 0.2904
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD