Data quality metrics extracted from 8acy.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": "d07ad0af8c5628b86f1e4957aeb37089",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 95.27,
    "b": 143.32,
    "c": 104.37,
    "alpha": 90.00,
    "beta": 110.98,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.730,3.500],
    "number_observations": 225415,
    "number_observations_unique": 32938,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 6.844
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.700,3.500],
      "number_observations": 34764,
      "number_observations_unique": 4951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.907
        },
        {
          "type": "R(meas)",
          "value": 3.136
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 7.022
        },
        {
          "type": "CC(1/2)",
          "value": 0.373
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.700],
      "number_observations": 39553,
      "number_observations_unique": 5811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.163
        },
        {
          "type": "R(meas)",
          "value": 1.259
        },
        {
          "type": "I/SigI",
          "value": 1.980
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.807
        },
        {
          "type": "CC(1/2)",
          "value": 0.728
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 107665,
      "number_observations_unique": 15543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.220
        },
        {
          "type": "I/SigI",
          "value": 9.830
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.927
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 25792,
      "number_observations_unique": 3835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 27.170
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.725
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 8504,
      "number_observations_unique": 1350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 45.840
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.299
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [48.730,10.000],
      "number_observations": 9137,
      "number_observations_unique": 1448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 55.760
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 6.310
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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