Data quality metrics extracted from 7ag7.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 7AG7 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
DIAMOND BEAMLINE I03
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I03
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-09-14
Detector
_diffrn_detector.type
DECTRIS EIGER2 XE 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97625
Software
Data reduction
_software.classification
xia2
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC (5.8.0266)
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}
85.207 107.233 126.855 107.42 95.93 110.55
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97625 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 53.710 53.710 1.830
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 9.860 1.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.043 0.024 0.324
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.055 0.031 0.425
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.034 0.019 0.272
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 786014 4779 36708
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 352557 2171 17222
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 9.20 19.40 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.5 98.7 96.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.2 2.2 2.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.841

Refinement
PDB entry ID
_entry.id
7AG7
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-09-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
53.0 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1930 / 0.2073
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1TO3