Data quality metrics extracted from 4htp.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 4HTP 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
NSLS BEAMLINE X6A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X6A
Temperature [K]
_diffrn.ambient_temp
90
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-03-09
Detector
_diffrn_detector.type
ADSC QUANTUM 270
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9394
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (phenix.refine: 1.8_1069)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
61.21 72.83 158.05 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.93940 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.000 40.000 2.330
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.250 4.840 2.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.115 0.055 0.663
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 24874 3694 2399
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 31.60 85.10 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 91.8 99.0 69.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 12.4 13.3 7.6
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4HTP
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2012-11-01
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
33.1 - 2.250 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1962 / 0.2494
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB ENTRY 4HTO