Data quality metrics extracted from 44nr.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": "23de775258989843c2b3fa27d8c08f58",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 77.825,
    "b": 52.634,
    "c": 70.670,
    "alpha": 90.00,
    "beta": 118.67,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.62],
    "number_observations": 165785,
    "number_observations_unique": 30997,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 26.1
      },
      {
        "type": "Completeness",
        "value": 96.9
      },
      {
        "type": "Redundancy",
        "value": 5.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.65,1.62],
      "number_observations_unique": 1434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 91.0
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.65],
      "number_observations_unique": 1508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 95.0
        },
        {
          "type": "Redundancy",
          "value": 4.5
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.68],
      "number_observations_unique": 1486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 95.1
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [1.75,1.71],
      "number_observations_unique": 1531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 95.4
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.75],
      "number_observations_unique": 1521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 96.4
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.78],
      "number_observations_unique": 1532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.82],
      "number_observations_unique": 1553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [1.92,1.87],
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.92],
      "number_observations_unique": 1553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.98],
      "number_observations_unique": 1576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.04],
      "number_observations_unique": 1554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.11],
      "number_observations_unique": 1562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 5.6
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.20],
      "number_observations_unique": 1580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.30],
      "number_observations_unique": 1576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.42],
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.57],
      "number_observations_unique": 1620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.77],
      "number_observations_unique": 1588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.05],
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [4.40,3.49],
      "number_observations_unique": 1549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 94.4
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    }
  ]

}
  

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


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