Data quality metrics extracted from 3kh4.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": "aed693eade2895c44943c202eed0550e",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 112.188,
    "b": 112.188,
    "c": 428.268,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.69,3.500],
    "number_observations_unique": 21168,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.172
      },
      {
        "type": "I/SigI",
        "value": 13.130
      },
      {
        "type": "Completeness",
        "value": 99.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.60,3.50],
      "number_observations": 18102,
      "number_observations_unique": 1668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.586
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.70,3.60],
      "number_observations": 16033,
      "number_observations_unique": 1476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.70],
      "number_observations": 14452,
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.90,3.80],
      "number_observations": 13005,
      "number_observations_unique": 1212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.90],
      "number_observations": 11863,
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [5.00,4.00],
      "number_observations": 72706,
      "number_observations_unique": 6809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 12.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [6.00,5.00],
      "number_observations": 32145,
      "number_observations_unique": 3069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [7.00,6.00],
      "number_observations": 16475,
      "number_observations_unique": 1607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 16.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [10.00,7.00],
      "number_observations": 18274,
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 22.5
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [15.00,10.00],
      "number_observations": 6730,
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 37.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [20.00,15.00],
      "number_observations": 1633,
      "number_observations_unique": 193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 43.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [49.69,20.00],
      "number_observations": 1102,
      "number_observations_unique": 148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 43.1
        },
        {
          "type": "Completeness",
          "value": 91.40
        }
      ]
    }
  ]

}
  

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


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