Data quality metrics extracted from 9esy.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 9ESY 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
2020-02-09
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.89842
Software
Data reduction
_software.classification
xia2
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0425)
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}
74.073 133.635 148.056 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.89842 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 148.060 148.060 2.450
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.380 10.370 2.380
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.187 0.051 1.806
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.201 0.055 1.952
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.075 0.020 0.740
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 59776 840 4572
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.10 31.80 1.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.9 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.7 12.1 13.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.701

Refinement
PDB entry ID
_entry.id
9ESY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-03-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
74.1 - 2.394 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2564 / 0.2622
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given