Data quality metrics extracted from 12nq.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": "f8f63879f1364ed71c7fec1f5caab3b0",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 66.75,
    "b": 65.11,
    "c": 83.52,
    "alpha": 90.00,
    "beta": 110.17,
    "gamma": 90.00
  },
  "wavelengths": [0.97718],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.15,1.08],
    "number_observations_unique": 867937,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.03
      },
      {
        "type": "R(meas)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 6.45
      },
      {
        "type": "Completeness",
        "value": 55.5
      },
      {
        "type": "Redundancy",
        "value": 6.132
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.15,1.08],
      "number_observations_unique": 10335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.73
        },
        {
          "type": "R(meas)",
          "value": 1.032
        },
        {
          "type": "CC(1/2)",
          "value": 0.457
        }
      ]
    },
    {
      "resolution_limits": [1.22,1.15],
      "number_observations_unique": 12942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5
        },
        {
          "type": "R(meas)",
          "value": 0.707
        },
        {
          "type": "CC(1/2)",
          "value": 0.658
        }
      ]
    },
    {
      "resolution_limits": [1.32,1.22],
      "number_observations_unique": 11377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "R(meas)",
          "value": 0.476
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.32],
      "number_observations_unique": 11300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.286
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.45],
      "number_observations_unique": 10116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.62],
      "number_observations_unique": 8358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.29,1.87],
      "number_observations_unique": 7384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.29],
      "number_observations_unique": 4851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [45.15,3.23],
      "number_observations_unique": 2724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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