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

Data quality metrics extracted from 4z0e.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": "bd3fc3eadc3439b07978c206ab98872d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 37.97,
    "b": 72.02,
    "c": 115.29,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.010,1.900],
    "number_observations": 169637,
    "number_observations_unique": 24645,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.178
      },
      {
        "type": "R(pim)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 96.200
      },
      {
        "type": "Redundancy",
        "value": 6.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.940,1.900],
      "number_observations": 6617,
      "number_observations_unique": 1138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.655
        },
        {
          "type": "R(pim)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 73.100
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.493
        }
      ]
    },
    {
      "resolution_limits": [36.010,9.110],
      "number_observations": 1521,
      "number_observations_unique": 281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 17.300
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	36.010	36.010
High resolution limit [Å]	1.900	9.110
R(merge)	0.1780	0.0520
R(pim)	0.0720	0.0230
CC(1/2)	0.994	0.994
Completeness [%]	96.2	98.0
Multiplicity	6.9	5.4

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
36.010	-	9.110	0.0520	0.0230	0.994	98.0	5.4
1.940	-	1.900	0.6550	0.2840	0.493	73.1	5.8