Data quality metrics extracted from 3ulh.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 3ULH 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
ALS BEAMLINE 8.2.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.2.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2011-09-09
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9537,0.9796,0.9794
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (3.3.20; Phil 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
_software.classification
REFMAC (5.6.0117; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
101.152 101.152 101.152 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.953700.979600.97940 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.200 29.200 2.610
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.540 11.360 2.540
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.086 0.011 0.011
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 687 4595
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 6271 93 447
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 16.60 30.90 2.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 94.2 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.8 7.4 10.3
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3ULH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-11-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.2 - 2.540 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1812 / 0.1954
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD