Data quality metrics extracted from 1n8n.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 1N8N 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
ESRF BEAMLINE ID14-4
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID14-4
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2002-07-13
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0377, 1.0404, 0.9392
Software
Data reduction
_software.classification
MOSFLM
Data scaling #1
_software.classification
SCALA
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing
_software.classification
AMoRE
Refinement
_software.classification
REFMAC (5.1.24)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 2 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
49.279 92.457 138.182 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.037701.040400.93920 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 46.130 1.790
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.690 1.690
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.061 0.093
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 31884 2976
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 7.00 7.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 88.8 53.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.7 1.6
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1N8N
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2002-11-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.1 - 1.690 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1776 / 0.2070
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
MAD-phased Bromine derivative at 2.2 A resolution