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

Data quality metrics extracted from 6ssp.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": "4257cd63e04df4ad80d52eb046fde514",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 121.804,
    "b": 122.354,
    "c": 128.221,
    "alpha": 71.02,
    "beta": 64.19,
    "gamma": 61.66
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.320,3.250],
    "number_observations": 146197,
    "number_observations_unique": 82177,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 89.800
      },
      {
        "type": "Redundancy",
        "value": 1.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.420,3.250],
      "number_observations": 13600,
      "number_observations_unique": 8045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.807
        },
        {
          "type": "R(meas)",
          "value": 1.141
        },
        {
          "type": "R(pim)",
          "value": 0.807
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 60.300
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.483
        }
      ]
    },
    {
      "resolution_limits": [48.320,10.270],
      "number_observations": 5357,
      "number_observations_unique": 2812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 18.500
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	48.320	48.320
High resolution limit [Å]	3.250	10.270
R(merge)	0.0530	0.0170
R(meas)	0.0740	0.0240
R(pim)	0.0530	0.0170
CC(1/2)	0.993	0.991
Completeness [%]	89.8	97.3
Multiplicity	1.8	1.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
48.320	-	10.270	0.0170	0.0240	0.0170	0.991	97.3	1.9
3.420	-	3.250	0.8070	1.1410	0.8070	0.483	60.3	1.7