Data quality metrics extracted from 4xxg.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": "1a8b58088897ab4107b53df7c073cd06",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.299,
    "b": 72.761,
    "c": 63.030,
    "alpha": 90.00,
    "beta": 105.13,
    "gamma": 90.00
  },
  "wavelengths": [0.82472],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.846,0.850],
    "number_observations": 5617181,
    "number_observations_unique": 390495,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "R(meas)",
        "value": 0.127
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 16.200
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [0.900,0.850],
      "number_observations": 457672,
      "number_observations_unique": 56890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.977
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [0.950,0.900],
      "number_observations": 439309,
      "number_observations_unique": 53868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.557
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [1.020,0.950],
      "number_observations": 417846,
      "number_observations_unique": 50611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [1.100,1.020],
      "number_observations": 600466,
      "number_observations_unique": 47165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "R(pim)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        }
      ]
    },
    {
      "resolution_limits": [1.200,1.100],
      "number_observations": 576991,
      "number_observations_unique": 43390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.200],
      "number_observations": 625453,
      "number_observations_unique": 39260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.900
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.340],
      "number_observations": 791221,
      "number_observations_unique": 34690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.800
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.550],
      "number_observations": 773186,
      "number_observations_unique": 29311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.400
        }
      ]
    },
    {
      "resolution_limits": [2.690,1.900],
      "number_observations": 602875,
      "number_observations_unique": 22729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.500
        }
      ]
    },
    {
      "resolution_limits": [44.515,2.690],
      "number_observations": 332162,
      "number_observations_unique": 12581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 5.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.400
        }
      ]
    }
  ]

}
  

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


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