Data quality metrics extracted from 3r6q.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": "5f75bf162e2ecb61f84e48c64e51a363",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 75.594,
    "b": 118.194,
    "c": 140.226,
    "alpha": 89.85,
    "beta": 89.59,
    "gamma": 76.51
  },
  "wavelengths": [0.93340],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [140.222,2.400],
    "number_observations_unique": 161833,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 10.200
      },
      {
        "type": "Completeness",
        "value": 87.600
      },
      {
        "type": "Redundancy",
        "value": 1.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 40425,
      "number_observations_unique": 24326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.530],
      "number_observations": 38329,
      "number_observations_unique": 22921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.680],
      "number_observations": 36076,
      "number_observations_unique": 21377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 5.800
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 33566,
      "number_observations_unique": 19727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.100],
      "number_observations": 30955,
      "number_observations_unique": 18030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 11.200
        },
        {
          "type": "Completeness",
          "value": 87.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.390],
      "number_observations": 28023,
      "number_observations_unique": 16120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 17.400
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [4.380,3.790],
      "number_observations": 24783,
      "number_observations_unique": 14091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 22.400
        },
        {
          "type": "Completeness",
          "value": 86.200
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.380],
      "number_observations": 20927,
      "number_observations_unique": 11696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 24.000
        },
        {
          "type": "Completeness",
          "value": 84.500
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [7.590,5.370],
      "number_observations": 16122,
      "number_observations_unique": 8850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 23.200
        },
        {
          "type": "Completeness",
          "value": 83.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [48.234,7.590],
      "number_observations": 8710,
      "number_observations_unique": 4695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 22.600
        },
        {
          "type": "Completeness",
          "value": 80.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}
  

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


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