Data quality metrics extracted from 3d63.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": "761f5c033b5297ff51c327439f557666",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 83.886,
    "b": 122.019,
    "c": 71.775,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [61.90,2.20],
    "number_observations_unique": 37853,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "I/SigI",
        "value": 4.800
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 5.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.20],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.556
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 97.90
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.32],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.46],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.63],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.84],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.10
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.48],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [4.92,4.02],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [6.96,4.92],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [61.90,6.96],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    }
  ]

}
  

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


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