Data quality metrics extracted from 4kqx.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": "21820452254ce236bbf8cdabc240b3b3",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.985,
    "b": 105.346,
    "c": 122.357,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.833,1.800],
    "number_observations_unique": 59961,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "I/SigI",
        "value": 6.2
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "number_observations_unique": 8689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.90],
      "number_observations_unique": 8248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.507
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.01],
      "number_observations_unique": 7693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.15],
      "number_observations_unique": 7216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.32],
      "number_observations_unique": 6603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.55],
      "number_observations_unique": 6062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.85],
      "number_observations_unique": 5291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.29],
      "number_observations_unique": 4599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [5.69,4.02],
      "number_observations_unique": 3523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [79.833,5.69],
      "number_observations_unique": 2037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    }
  ]

}
  

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


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