Data quality metrics extracted from 1txl.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 1TXL 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
NSLS BEAMLINE X12C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X12C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-06-25
Detector
_diffrn_detector.type
BRANDEIS - B4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.2804, 1.2818, 1.2200
Software
Data collection
_software.classification
CBASS
Data scaling
_software.classification
SCALEPACK
Phasing #1
_software.classification
SOLVE
Phasing #2
_software.classification
SHARP
Refinement
_software.classification
CNS (1.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
40.24 65.24 41.34 90.00 117.66 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979001.280401.281801.22000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.750
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.690 1.690
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.058 0.137
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 20672 1584
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 44.60 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.3 73.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.7 4.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1TXL
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-07-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
50.0 - 1.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2282 / 0.2522
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD