Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6j0y.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "c42a00505eedbd8ec164d342ddee6368",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 63.45,
    "b": 77.95,
    "c": 78.38,
    "alpha": 89.95,
    "beta": 79.15,
    "gamma": 83.97
  },
  "wavelengths": [0.97855],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.150,1.790],
    "number_observations": 532667,
    "number_observations_unique": 134886,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.053
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 15.000
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 3.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 39059,
      "number_observations_unique": 9805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.672
        },
        {
          "type": "R(meas)",
          "value": 0.777
        },
        {
          "type": "R(pim)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        }
      ]
    },
    {
      "resolution_limits": [55.150,8.010],
      "number_observations": 5442,
      "number_observations_unique": 1507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 39.100
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell
Low resolution limit [Å]	55.150	55.150
High resolution limit [Å]	1.790	8.010
R(merge)	0.0460	0.0300
R(meas)	0.0530	0.0360
R(pim)	0.0270	0.0190
CC(1/2)	0.999	0.997
Completeness [%]	97.6	97.5
Multiplicity	3.9	3.6

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
55.150	-	8.010	0.0300	0.0360	0.0190	0.997	97.5	3.6
1.840	-	1.790	0.6720	0.7770	0.3890	0.847	96.1	4.0