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

Data quality metrics extracted from 5rlj.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": "fcac2dcd8bd815b9706f187b5a02f72e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.146,
    "b": 70.207,
    "c": 85.329,
    "alpha": 102.49,
    "beta": 96.07,
    "gamma": 112.49
  },
  "wavelengths": [0.91260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.440,1.880],
    "number_observations": 318845,
    "number_observations_unique": 95074,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.085
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 8.500
      },
      {
        "type": "Completeness",
        "value": 96.400
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.910,1.880],
      "number_observations": 13144,
      "number_observations_unique": 4572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.245
        },
        {
          "type": "R(meas)",
          "value": 1.553
        },
        {
          "type": "R(pim)",
          "value": 0.907
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.403
        }
      ]
    },
    {
      "resolution_limits": [81.440,10.290],
      "number_observations": 2316,
      "number_observations_unique": 594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 38.800
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	81.440	81.440
High resolution limit [Å]	1.880	10.290
R(merge)	0.0710	0.0290
R(meas)	0.0850	0.0340
R(pim)	0.0460	0.0180
CC(1/2)	0.996	0.981
Completeness [%]	96.4	98.5
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
81.440	-	10.290	0.0290	0.0340	0.0180	0.981	98.5	3.9
1.910	-	1.880	1.2450	1.5530	0.9070	0.403	92.8	2.9