Data quality metrics extracted from 3jui.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": "55177d741c3ff4f35f09ba6a385d8fd6",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 46.537,
    "b": 66.082,
    "c": 136.128,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97960,0.97940,0.96000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.000],
    "number_observations_unique": 13260,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 13.200
      },
      {
        "type": "Completeness",
        "value": 90.600
      },
      {
        "type": "Redundancy",
        "value": 7.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations_unique": 1196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "Completeness",
          "value": 84.10
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations_unique": 1201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 83.10
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations_unique": 1208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 83.60
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations_unique": 1251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 86.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations_unique": 1269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 89.10
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 90.70
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations_unique": 1345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 92.80
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations_unique": 1413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 96.30
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations_unique": 1483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 7.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.31],
      "number_observations_unique": 1571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 8.70
        }
      ]
    }
  ]

}
  

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


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