| 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 | SSRL BEAMLINE BL14-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL14-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-12-10 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | .979230 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (November 3, 2014 BUILT=20141118) |
Phasing #1 _software.classification | SHELX |
Phasing #2 _software.classification | SHARP |
Phasing #3 _software.classification | SHELXD |
Refinement _software.classification | REFMAC (5.8.0103) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 63.021 71.754 73.106 90.00 106.98 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97923 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.599 | 28.599 | 1.650 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.590 | 3.420 | 1.590 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.043 | 0.023 | 0.576 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.052 | 0.027 | 0.691 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 514757 | 50434 | 54189 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 81860 | 16058 | 16765 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.68 | 40.20 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.5 | 96.7 | 96.4 |
Multiplicity _reflns.pdbx_redundancy | 3.2 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4ZRX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-05-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.6 - 1.590 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1515 / 0.1752 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |