Data quality metrics extracted from 3khi.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": "5c61dd8eb8ecaa7d07240b8b4feb690c",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 131.19,
    "b": 131.19,
    "c": 37.12,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97951],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.374,1.95],
    "number_observations_unique": 24283,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 14.520
      },
      {
        "type": "Completeness",
        "value": 99.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.04,1.95],
      "number_observations": 21619,
      "number_observations_unique": 2992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.977
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.04],
      "number_observations": 16270,
      "number_observations_unique": 2244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.12],
      "number_observations": 17439,
      "number_observations_unique": 2404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.22],
      "number_observations": 17144,
      "number_observations_unique": 2370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.34],
      "number_observations": 16227,
      "number_observations_unique": 2241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.48],
      "number_observations": 16758,
      "number_observations_unique": 2321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.67],
      "number_observations": 16842,
      "number_observations_unique": 2353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.36,2.94],
      "number_observations": 16898,
      "number_observations_unique": 2370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 24.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.36],
      "number_observations": 16867,
      "number_observations_unique": 2411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 31.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [46.374,4.23],
      "number_observations": 16478,
      "number_observations_unique": 2577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 32.9
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    }
  ]

}
  

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


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