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

Data quality metrics extracted from 5rlg.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": "36b0eb94e3cabad490b311a79ef431ce",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.184,
    "b": 70.314,
    "c": 85.682,
    "alpha": 103.01,
    "beta": 96.26,
    "gamma": 112.07
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.560,1.960],
    "number_observations": 286947,
    "number_observations_unique": 84285,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 96.400
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.960],
      "number_observations": 13031,
      "number_observations_unique": 4175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.053
        },
        {
          "type": "R(meas)",
          "value": 2.486
        },
        {
          "type": "R(pim)",
          "value": 1.375
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.293
        }
      ]
    },
    {
      "resolution_limits": [81.560,10.370],
      "number_observations": 2269,
      "number_observations_unique": 580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 38.200
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	81.560	81.560
High resolution limit [Å]	1.960	10.370
R(merge)	0.0890	0.0240
R(meas)	0.1050	0.0280
R(pim)	0.0560	0.0140
CC(1/2)	0.998	0.999
Completeness [%]	96.4	98.3
Multiplicity	3.4	3.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
81.560	-	10.370	0.0240	0.0280	0.0140	0.999	98.3	3.9
2.000	-	1.960	2.0530	2.4860	1.3750	0.293	90.4	3.1