Data quality metrics extracted from 3dqo.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": "31f98ead438bfafd9092f2e2e84f8959",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.387,
    "b": 62.379,
    "c": 70.660,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.66,1.500],
    "number_observations_unique": 28589,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 6.200
      },
      {
        "type": "Completeness",
        "value": 77.200
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.50],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.797
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 35.00
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.58],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 54.50
        },
        {
          "type": "Redundancy",
          "value": 2.80
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.68],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 76.70
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.79],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 86.20
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.12,1.94],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 97.50
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.12],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.37],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [3.35,2.74],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 96.40
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [4.74,3.35],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 13.8
        },
        {
          "type": "Completeness",
          "value": 95.00
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [39.66,4.74],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 91.70
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    }
  ]

}
  

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


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