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

Data quality metrics extracted from 4z3c.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": "981b72372b9af3bce42cb93260858837",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 27.616,
    "b": 54.744,
    "c": 40.228,
    "alpha": 90.00,
    "beta": 103.53,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.110,1.570],
    "number_observations": 59473,
    "number_observations_unique": 16318,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "R(pim)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 10.400
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.570],
      "number_observations": 2848,
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.070
        },
        {
          "type": "R(pim)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.464
        }
      ]
    },
    {
      "resolution_limits": [39.110,8.600],
      "number_observations": 295,
      "number_observations_unique": 97,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 27.000
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell
Low resolution limit [Å]	39.110	39.110
High resolution limit [Å]	1.570	8.600
R(merge)	0.0700	0.0400
R(pim)	0.0420	0.0290
CC(1/2)	0.998	0.995
Completeness [%]	99.7	90.4
Multiplicity	3.6	3.0

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

Resolution [Å]			R(merge)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
39.110	-	8.600	0.0400	0.0290	0.995	90.4	3.0
1.600	-	1.570	1.0700	0.6650	0.464	99.8	3.5