Data quality metrics extracted from 2p2s.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 2P2S 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
SSRL BEAMLINE BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-02-16
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91837, 0.97945, 0.97927
Software
Data collection
_software.classification
MAR345 (CCD)
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing #1
_software.classification
SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHELXD
Phasing #3
_software.classification
autoSHARP
Model building
_software.classification
MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement
_software.classification
REFMAC (5.2.0019; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
188.05 45.83 87.97 90.0 116.4 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000000.918370.979450.97927 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.891 47.891 1.300
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.250 2.070 1.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.079 0.108 0.503
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 114811 54562
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 184625 20374 18354
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.56 26.10 2.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 95.4 98.8 89.3
  Multiplicity - - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
2P2S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-03-07
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.9 - 1.250 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1560 / 0.1790
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD