Data quality metrics extracted from 1p91.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 1P91 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
CHESS BEAMLINE F1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
CHESS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
F1
Temperature [K]
_diffrn.ambient_temp
105
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2002-11-01
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9160
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing #1
_software.classification
SnB
Phasing #2
_software.classification
SOLVE
Refinement
_software.classification
CNS (1.1)
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}
107.187 122.279 143.138 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978890.978740.950000.91600 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.850
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.800 2.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.106 -
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 21876 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 11.00 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.0 80.2
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1P91
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2003-05-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2480 / 0.2960
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD