Data quality metrics extracted from 3nqk.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 3NQK 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 BL11-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL11-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-04-07
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91837,0.97937,0.97908
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (3.3.15; 2009/03/31; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing
_software.classification
SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Model building
_software.classification
MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement #1
_software.classification
REFMAC (5.5.0110; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #2
_software.classification
PHENIX (P.D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 3 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
124.073 124.073 66.888 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.918370.979370.97908 Å

Data quality metricsOverall
Low resolution limit [Å] 
_reflns.d_resolution_low
 29.801
High resolution limit [Å] 
_reflns.d_resolution_high
 2.610
Rmerge 
_reflns.pdbx_Rsym_value
 0.158
  Rmeas -
  Rpim -
  Total number of observations -
Total number unique 
_reflns.number_obs
 18340
  <I/σ(I)> -
Completeness [%] 
_reflns.percent_possible_obs
 99.9
Multiplicity 
_reflns.pdbx_redundancy
 11.7
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
3NQK
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-06-29
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.8 - 2.610 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1980 / 0.2360
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD