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

Data quality metrics extracted from 5rh2.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": "3451b9338f66cf5bf52bce2f6221f18d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.672,
    "b": 53.568,
    "c": 44.529,
    "alpha": 90.00,
    "beta": 101.31,
    "gamma": 90.00
  },
  "wavelengths": [0.91300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.280,1.830],
    "number_observations": 86780,
    "number_observations_unique": 22617,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.118
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 3.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.830],
      "number_observations": 13181,
      "number_observations_unique": 3321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.505
        },
        {
          "type": "R(meas)",
          "value": 1.737
        },
        {
          "type": "R(pim)",
          "value": 0.859
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.440
        }
      ]
    },
    {
      "resolution_limits": [48.280,5.780],
      "number_observations": 2724,
      "number_observations_unique": 764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 32.500
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	48.280	48.280
High resolution limit [Å]	1.830	5.780
R(merge)	0.1010	0.0290
R(meas)	0.1180	0.0340
R(pim)	0.0590	0.0170
CC(1/2)	0.998	0.999
Completeness [%]	96.8	98.9
Multiplicity	3.8	3.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
48.280	-	5.780	0.0290	0.0340	0.0170	0.999	98.9	3.6
1.930	-	1.830	1.5050	1.7370	0.8590	0.440	97.9	4.0