Data quality metrics extracted from 1q40.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 1Q40 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
EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
EMBL/DESY, HAMBURG
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BW7A
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-01-24
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9881,0.9809,0.815
Software
Data reduction
_software.classification
DENZO
Data scaling #1
_software.classification
SCALA
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (5.1.24)
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}
70.414 54.077 109.751 90.00 96.12 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.988100.980900.81500 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.000
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.950 1.950
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.053 0.311
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 55200 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.50 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 91.6 67.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.3 1.5
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1Q40
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2003-08-01
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
12.0 - 1.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1769 / 0.2193
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD