Data quality metrics extracted from 6tme.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 6TME 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
SLS BEAMLINE X06DA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X06DA
Temperature [K]
_diffrn.ambient_temp
80
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-08-16
Detector
_diffrn_detector.type
DECTRIS PILATUS 2M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.000036
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.17.1_3660)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
51.806 65.542 83.700 72.12 87.62 68.36
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00004 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.000 48.000 2.410
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.330 9.010 2.330
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.136 0.058 0.908
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.161 0.068 1.073
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.086 0.036 0.565
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 142274 2502 12840
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 40550 688 3700
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 6.60 19.60 1.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.2 95.0 90.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.5 3.6 3.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.991 0.993 0.550

Refinement
PDB entry ID
_entry.id
6TME
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-12-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.0 - 2.330 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1716 / 0.2288
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6QXP