Data quality metrics extracted from 4jdd.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 4JDD at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
ROTATING ANODE
Source details
_diffrn_source.type
BRUKER AXS MICROSTAR
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
2012-08-20
Detector
_diffrn_detector.type
MAR scanner 345 mm plate
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.54
Software
Data collection
_software.classification
MAR345dtb
Data reduction
_software.classification
XDS
Data scaling #1
_software.classification
XSCALE (Wolfgang Kabsch)
Data scaling #2
_software.classification
XDS
Phasing
_software.classification
PHASER (2.3.0; Wed Jun 29 17:49:14 2011 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk)
Refinement
_software.classification
REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
82.49 111.43 62.24 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.54000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.800 19.800 2.150
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.100 12.000 2.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.112 0.025 0.476
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 572 8962
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 17090 89 1144
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.79 57.79 4.77
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 74.2 100.0
  Multiplicity - - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4JDD
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2013-02-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.8 - 2.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1924 / 0.2316
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given