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

Data quality metrics extracted from 4z0o.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": "c83e5ad9e24e9b4e2edda0944070828c",
  "space_group_name": "P 3 2 1",
  "unit_cell": {
    "a": 47.569,
    "b": 47.569,
    "c": 48.960,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.520,1.570],
    "number_observations": 93278,
    "number_observations_unique": 9271,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "R(pim)",
        "value": 0.011
      },
      {
        "type": "I/SigI",
        "value": 56.200
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 10.100
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.570],
      "number_observations": 4108,
      "number_observations_unique": 434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 13.300
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [31.520,8.610],
      "number_observations": 554,
      "number_observations_unique": 73,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(pim)",
          "value": 0.007
        },
        {
          "type": "I/SigI",
          "value": 124.800
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	31.520	31.520
High resolution limit [Å]	1.570	8.610
R(merge)	0.0320	0.0200
R(pim)	0.0110	0.0070
CC(1/2)	1.000	1.000
Completeness [%]	99.8	97.8
Multiplicity	10.1	7.6

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
31.520	-	8.610	0.0200	0.0070	1.000	97.8	7.6
1.600	-	1.570	0.2030	0.0680	0.990	97.4	9.5