Data quality metrics extracted from 4o1j.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": "13a5ec5ab939ffd8d4d175e1ba219b55",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 70.08,
    "b": 80.72,
    "c": 82.35,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.24,2.690],
    "number_observations_unique": 13277,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.191
      },
      {
        "type": "I/SigI",
        "value": 8.220
      },
      {
        "type": "Completeness",
        "value": 98.700
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.800,2.690],
      "number_observations": 4718,
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.712
        },
        {
          "type": "I/SigI",
          "value": 2.340
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.800],
      "number_observations": 4168,
      "number_observations_unique": 1185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.575
        },
        {
          "type": "I/SigI",
          "value": 2.790
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.890],
      "number_observations": 6711,
      "number_observations_unique": 1914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 3.470
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.100],
      "number_observations": 12857,
      "number_observations_unique": 3672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 6.180
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.710],
      "number_observations": 3764,
      "number_observations_unique": 1081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 10.340
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.030],
      "number_observations": 2796,
      "number_observations_unique": 808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 12.770
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.640,4.340],
      "number_observations": 2107,
      "number_observations_unique": 607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 13.030
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.640],
      "number_observations": 8683,
      "number_observations_unique": 2569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 15.840
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "number_observations": 134,
      "number_observations_unique": 43,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 34.510
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "number_observations": 147,
      "number_observations_unique": 54,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 34.050
        },
        {
          "type": "Completeness",
          "value": 75.000
        }
      ]
    },
    {
      "resolution_limits": [36.24,50.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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