Data quality metrics extracted from 9npb.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": "ce631fdcdc3194afda44a3488407167d",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 180.437,
    "b": 180.437,
    "c": 69.827,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.45864],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.11,2.45],
    "number_observations_unique": 31143,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.161
      },
      {
        "type": "R(meas)",
        "value": 0.216
      },
      {
        "type": "I/SigI",
        "value": 3.14
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 10.35
      },
      {
        "type": "CC(1/2)",
        "value": 0.977
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.6,2.45],
      "number_observations_unique": 3749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.155
        },
        {
          "type": "R(meas)",
          "value": 1.587
        },
        {
          "type": "CC(1/2)",
          "value": 0.21
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.60],
      "number_observations_unique": 3440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.822
        },
        {
          "type": "R(meas)",
          "value": 1.127
        },
        {
          "type": "CC(1/2)",
          "value": 0.341
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.78],
      "number_observations_unique": 3158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "R(meas)",
          "value": 0.801
        },
        {
          "type": "CC(1/2)",
          "value": 0.512
        }
      ]
    },
    {
      "resolution_limits": [3.28,3.00],
      "number_observations_unique": 2785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    },
    {
      "resolution_limits": [3.67,3.28],
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.67],
      "number_observations_unique": 2088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [5.17,4.23],
      "number_observations_unique": 1850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [7.26,5.17],
      "number_observations_unique": 1385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [45.11,7.26],
      "number_observations_unique": 716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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