Data quality metrics extracted from 6yz1.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 6YZ1 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
LIQUID ANODE
Source details
_diffrn_source.type
BRUKER X8 PROTEUM
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-04-30
Detector
_diffrn_detector.type
Bruker PHOTON II
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.318
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Model building
_software.classification
Coot
Refinement
_software.classification
PHENIX (1-15.2-3472)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
168.49 168.49 52.10 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.31800 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 49.070 49.070 2.490
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.400 8.980 2.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.408 0.121 2.301
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.416 0.123 2.355
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.080 0.020 0.500
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 880812 27827 73565
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 33390 691 3489
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 12.80 57.60 1.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.4 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 26.4 40.3 21.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.988 0.959 0.587

Refinement
PDB entry ID
_entry.id
6YZ1
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-05-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.6 - 2.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1866 / 0.2256
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6W4H