Data quality metrics extracted from 1ml8.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 1ML8 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 19-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-ID
Temperature [K]
_diffrn.ambient_temp
100.
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2002-04-21
Detector
_diffrn_detector.type
SBC-2
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97945, 0.97934
Software
Data collection
_software.classification
HKL-2000
Data reduction #1
_software.classification
d*TREK
Data reduction #2
_software.classification
HKL-2000
Data scaling #1
_software.classification
d*TREK
Data scaling #2
_software.classification
SCALEPACK
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (5.1.05)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 64 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
76.352 76.352 107.400 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979450.97934 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.690
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.600 2.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.071 0.530
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 10742 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 27.00 2.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.0 95.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.0 3.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1ML8
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2002-08-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.1 - 2.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2280 / 0.2679
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD