Data quality metrics extracted from 3r6m.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": "7abf14ff21aec36401552803b1b535ae",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.733,
    "b": 63.844,
    "c": 82.271,
    "alpha": 90.00,
    "beta": 104.94,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.489,3.100],
    "number_observations_unique": 13608,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 92.200
      },
      {
        "type": "Redundancy",
        "value": 2.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.270,3.100],
      "number_observations": 4698,
      "number_observations_unique": 1962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.270],
      "number_observations": 4759,
      "number_observations_unique": 1931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.470],
      "number_observations": 4517,
      "number_observations_unique": 1821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 5.500
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.710],
      "number_observations": 4114,
      "number_observations_unique": 1662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 6.800
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.000],
      "number_observations": 3733,
      "number_observations_unique": 1506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.380],
      "number_observations": 3484,
      "number_observations_unique": 1381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 9.800
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [5.660,4.900],
      "number_observations": 3009,
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 10.500
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [6.930,5.660],
      "number_observations": 2557,
      "number_observations_unique": 1019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 11.500
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [9.800,6.930],
      "number_observations": 1887,
      "number_observations_unique": 750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 12.100
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [49.777,9.800],
      "number_observations": 890,
      "number_observations_unique": 379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 78.900
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    }
  ]

}
  

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


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