| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-08-08 |
Detector _diffrn_detector.type | RIGAKU SATURN A200 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.12) |
Refinement _software.classification | REFMAC (5.8.0131) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 107.268 107.268 205.604 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.650 | 29.650 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 9.000 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.130 | 0.023 | 1.180 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.133 | 0.024 | 1.208 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.006 | 0.257 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1366275 | 9987 | 78226 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 64736 | 618 | 3713 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 27.70 | 114.30 | 3.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 97.3 | 98.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 21.1 | 16.2 | 21.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.870 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5E2B |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-09-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1524 / 0.1875 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | isomorphous structure of NTMT1 in complex with different peptide |