| 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 | ESRF BEAMLINE BM14 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM14 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-11-14 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8856 |
| Software | |
Data scaling _software.classification | SCALA (3.3.15) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 75.469 115.492 65.192 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88560 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.430 | 28.412 | 1.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.510 | 4.780 | 1.510 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.067 | 0.033 | 0.368 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.073 | 0.036 | 0.396 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.013 | 0.144 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 331475 | 10560 | 47287 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 44728 | 1524 | 6394 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.50 | 16.90 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 98.9 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 6.9 | 7.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NYC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-05-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.4 - 1.510 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1440 / 0.1710 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HKX |