Data quality metrics extracted from 4kuw.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": "a4dfb951bda70370db2ff01900f28227",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.242,
    "b": 41.214,
    "c": 71.985,
    "alpha": 90.00,
    "beta": 104.21,
    "gamma": 90.00
  },
  "wavelengths": [1.54200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [89.1647,1.500],
    "number_observations_unique": 34424,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 20.850
      },
      {
        "type": "Completeness",
        "value": 89.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.500],
      "number_observations": 11195,
      "number_observations_unique": 4618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 2.980
        },
        {
          "type": "Completeness",
          "value": 74.300
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.590],
      "number_observations": 11664,
      "number_observations_unique": 4684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 4.430
        },
        {
          "type": "Completeness",
          "value": 80.700
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.700],
      "number_observations": 11910,
      "number_observations_unique": 4699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 7.110
        },
        {
          "type": "Completeness",
          "value": 86.600
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.840],
      "number_observations": 11937,
      "number_observations_unique": 4633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 12.410
        },
        {
          "type": "Completeness",
          "value": 92.800
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.010],
      "number_observations": 11430,
      "number_observations_unique": 4367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 19.400
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.250],
      "number_observations": 10835,
      "number_observations_unique": 3894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 25.840
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.590],
      "number_observations": 10461,
      "number_observations_unique": 3349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 37.310
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [4.460,3.170],
      "number_observations": 12556,
      "number_observations_unique": 2634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 65.370
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [89.1647,4.460],
      "number_observations": 7746,
      "number_observations_unique": 1546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 70.980
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    }
  ]

}
  

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


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