Data quality metrics extracted from 3kh3.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": "e510214b00eaf53308a02a00a1366d93",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 75.50,
    "b": 166.61,
    "c": 174.98,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,3.500],
    "number_observations_unique": 28607,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.189
      },
      {
        "type": "I/SigI",
        "value": 11.160
      },
      {
        "type": "Completeness",
        "value": 99.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.60,3.50],
      "number_observations": 14373,
      "number_observations_unique": 2306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.575
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.70,3.60],
      "number_observations": 12416,
      "number_observations_unique": 1999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.70],
      "number_observations": 11683,
      "number_observations_unique": 1874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.90,3.80],
      "number_observations": 10119,
      "number_observations_unique": 1630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.90],
      "number_observations": 9253,
      "number_observations_unique": 1485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [5.00,4.00],
      "number_observations": 57461,
      "number_observations_unique": 9267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 10.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [6.00,5.00],
      "number_observations": 25323,
      "number_observations_unique": 4128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [8.00,6.00],
      "number_observations": 20271,
      "number_observations_unique": 3353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 14.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [10.00,8.00],
      "number_observations": 7169,
      "number_observations_unique": 1212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 22.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [15.00,10.00],
      "number_observations": 5378,
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 30.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [30.00,15.00],
      "number_observations": 1893,
      "number_observations_unique": 360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 35.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [50.00,30.00],
      "number_observations": 198,
      "number_observations_unique": 47,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 36.5
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    },
    {
      "resolution_limits": [50.00,50.00],
      "number_observations": 25,
      "number_observations_unique": 9,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 28.9
        },
        {
          "type": "Completeness",
          "value": 60.00
        }
      ]
    }
  ]

}
  

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


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