Data quality metrics extracted from 4k1f.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": "bf866677b3e09cbd2d9ba348d91b0a81",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 111.811,
    "b": 226.203,
    "c": 91.719,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [113.10,2.340],
    "number_observations_unique": 49113,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.162
      },
      {
        "type": "I/SigI",
        "value": 10.260
      },
      {
        "type": "Completeness",
        "value": 98.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.480,2.340],
      "number_observations": 41117,
      "number_observations_unique": 7500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 1.189
        },
        {
          "type": "I/SigI",
          "value": 1.650
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.480],
      "number_observations": 42092,
      "number_observations_unique": 7431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.825
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.650],
      "number_observations": 37406,
      "number_observations_unique": 6941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 3.250
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.860],
      "number_observations": 35518,
      "number_observations_unique": 6401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 5.740
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.130],
      "number_observations": 33339,
      "number_observations_unique": 5819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 10.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.500],
      "number_observations": 27189,
      "number_observations_unique": 5160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 16.820
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.940,4.040],
      "number_observations": 23653,
      "number_observations_unique": 4384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 25.490
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [6.940,4.940],
      "number_observations": 18855,
      "number_observations_unique": 3454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 23.200
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [113.10,6.940],
      "number_observations": 10455,
      "number_observations_unique": 2023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.07
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 35.090
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    }
  ]

}
  

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


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