Data quality metrics extracted from 4in3.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": "2cd2148ea857d8be6bc8dd64464e7b26",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 141.391,
    "b": 155.686,
    "c": 99.054,
    "alpha": 90.00,
    "beta": 95.34,
    "gamma": 90.00
  },
  "wavelengths": [0.98700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.90],
    "number_observations_unique": 43750,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 8.59
      },
      {
        "type": "Completeness",
        "value": 96
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.95,2.90],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "I/SigI",
          "value": 2.51
        },
        {
          "type": "Completeness",
          "value": 68.7
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.95],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.2
        }
      ]
    },
    {
      "resolution_limits": [3.06,3.00],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.06],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.19,3.12],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.19],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.27],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.35],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [3.54,3.44],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.54],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.6
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.65],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [3.94,3.78],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.94],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [4.33,4.11],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.2
        }
      ]
    },
    {
      "resolution_limits": [4.60,4.33],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99
        }
      ]
    },
    {
      "resolution_limits": [4.96,4.60],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [5.46,4.96],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.4
        }
      ]
    },
    {
      "resolution_limits": [6.24,5.46],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98
        }
      ]
    },
    {
      "resolution_limits": [7.86,6.24],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.6
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.86],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 94.2
        }
      ]
    }
  ]

}
  

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


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