Data quality metrics extracted from 9npl.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "c866dd7fa5cf3c40f0c067f22d0a8dce",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 122.978,
    "b": 124.405,
    "c": 133.484,
    "alpha": 89.21,
    "beta": 117.47,
    "gamma": 103.29
  },
  "wavelengths": [1.36999],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.39,2.25],
    "number_observations_unique": 312213,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "R(meas)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 4.71
      },
      {
        "type": "Completeness",
        "value": 95.2
      },
      {
        "type": "Redundancy",
        "value": 3.51
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.39,2.25],
      "number_observations_unique": 18702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.17
        },
        {
          "type": "R(meas)",
          "value": 1.017
        },
        {
          "type": "CC(1/2)",
          "value": 0.233
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.39],
      "number_observations_unique": 17410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.617
        },
        {
          "type": "R(meas)",
          "value": 0.873
        },
        {
          "type": "CC(1/2)",
          "value": 0.436
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.55],
      "number_observations_unique": 16953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "R(meas)",
          "value": 0.561
        },
        {
          "type": "CC(1/2)",
          "value": 0.721
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.75],
      "number_observations_unique": 15016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [3.37,3.02],
      "number_observations_unique": 12498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.89,3.37],
      "number_observations_unique": 10918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.75,3.89],
      "number_observations_unique": 8920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.69,4.75],
      "number_observations_unique": 6261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [48.39,6.69],
      "number_observations_unique": 3346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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