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

Data quality metrics extracted from 6wc3.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": "8607ecd05c9994922da10eef44c0e12b",
  "space_group_name": "P 62 2 2",
  "unit_cell": {
    "a": 133.275,
    "b": 133.275,
    "c": 288.470,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.260,3.200],
    "number_observations": 666066,
    "number_observations_unique": 25597,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.132
      },
      {
        "type": "R(meas)",
        "value": 0.135
      },
      {
        "type": "R(pim)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 27.600
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 26.000
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.280,3.200],
      "number_observations": 35919,
      "number_observations_unique": 1638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.174
        },
        {
          "type": "R(meas)",
          "value": 1.200
        },
        {
          "type": "R(pim)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 21.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [29.260,14.320],
      "number_observations": 6567,
      "number_observations_unique": 328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 90.000
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 20.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	29.260	29.260
High resolution limit [Å]	3.200	14.320
R(merge)	0.1320	0.0320
R(meas)	0.1350	0.0330
R(pim)	0.0260	0.0070
CC(1/2)	1.000	1.000
Completeness [%]	99.0	88.6
Multiplicity	26.0	20.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
29.260	-	14.320	0.0320	0.0330	0.0070	1.000	88.6	20.0
3.280	-	3.200	1.1740	1.2000	0.2440	0.878	88.4	21.9