Data quality metrics extracted from 3p69.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 3P69 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
2010-07-22
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97898,0.97922,0.91837,0.97881
Software
Data processing
_software.classification
SCALA (3.3.15; 2009/03/31; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA
Phasing
_software.classification
SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Refinement #1
_software.classification
BUSTER-TNT (BUSTER 2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com)
Refinement #2
_software.classification
BUSTER (2.8.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
127.074 127.074 150.606 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978980.979220.918370.97881 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.914 29.914 2.100
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.050 9.170 2.050
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.089 0.013 0.013
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 2050 13505
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 29482 362 2153
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.10 13.60 0.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 97.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.3 5.7 6.3
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3P69
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-10-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.9 - 2.050 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1893 / 0.2194
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD