Data quality metrics extracted from 3hn4.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 3HN4 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
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 21-ID-D
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-D
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2009-03-30
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.07800
Software
Data reduction #1
_software.classification
HKL-2000
Data reduction #2
_software.classification
MOSFLM
Data scaling #1
_software.classification
HKL-2000
Data scaling #2
_software.classification
SCALA
Phasing
_software.classification
PHASER
Refinement #1
_software.classification
REFMAC (5.5.0109)
Refinement #2
_software.classification
CNS (1.1)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
48.150 48.150 461.673 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.127000.978601.07800 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.440
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.400 2.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.134 0.447
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 13803 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.30 1.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.7 74.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.4 2.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3HN4
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-05-29
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.5 - 2.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2627 / 0.3330
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 1NK1