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

Data quality metrics extracted from 7nnq.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": "62fa5d08468bfbf6271a310779f1f98b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 69.05,
    "b": 133.83,
    "c": 83.05,
    "alpha": 90.00,
    "beta": 109.39,
    "gamma": 90.00
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.520,1.730],
    "number_observations": 804727,
    "number_observations_unique": 145458,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 5.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.770,1.730],
      "number_observations": 58410,
      "number_observations_unique": 10386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.461
        },
        {
          "type": "R(meas)",
          "value": 1.610
        },
        {
          "type": "R(pim)",
          "value": 0.666
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.462
        }
      ]
    },
    {
      "resolution_limits": [55.520,7.740],
      "number_observations": 9285,
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 47.400
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	55.520	55.520
High resolution limit [Å]	1.730	7.740
R(merge)	0.0560	0.0290
R(meas)	0.0620	0.0320
R(pim)	0.0260	0.0140
CC(1/2)	0.999	0.999
Completeness [%]	98.4	99.1
Multiplicity	5.5	5.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
55.520	-	7.740	0.0290	0.0320	0.0140	0.999	99.1	5.5
1.770	-	1.730	1.4610	1.6100	0.6660	0.462	95.4	5.6