Data quality metrics extracted from 3shg.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": "55ea025ee21883d83d95af3db7e8fb48",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 106.338,
    "b": 40.371,
    "c": 73.791,
    "alpha": 90.0,
    "beta": 121.4,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.21,1.50],
    "number_observations_unique": 41211,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 9.0538
      },
      {
        "type": "Completeness",
        "value": 96.24
      },
      {
        "type": "Redundancy",
        "value": 3.77
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.50],
      "number_observations": 9438,
      "number_observations_unique": 4622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.24
        },
        {
          "type": "I/SigI",
          "value": 3.11
        },
        {
          "type": "Completeness",
          "value": 74.81
        },
        {
          "type": "Redundancy",
          "value": 2.04
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.58],
      "number_observations": 20236,
      "number_observations_unique": 5868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.23
        },
        {
          "type": "I/SigI",
          "value": 3.15
        },
        {
          "type": "Completeness",
          "value": 99.59
        },
        {
          "type": "Redundancy",
          "value": 3.45
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.68],
      "number_observations": 22223,
      "number_observations_unique": 5499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.18
        },
        {
          "type": "I/SigI",
          "value": 3.93
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.04
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.79],
      "number_observations": 21205,
      "number_observations_unique": 5160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.13
        },
        {
          "type": "I/SigI",
          "value": 5.01
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.11
        }
      ]
    },
    {
      "resolution_limits": [2.12,1.94],
      "number_observations": 19610,
      "number_observations_unique": 4774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.10
        },
        {
          "type": "I/SigI",
          "value": 4.90
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.11
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.12],
      "number_observations": 17698,
      "number_observations_unique": 4291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 6.94
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.12
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.37],
      "number_observations": 15722,
      "number_observations_unique": 3806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 6.97
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.13
        }
      ]
    },
    {
      "resolution_limits": [3.35,2.74],
      "number_observations": 13461,
      "number_observations_unique": 3257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "I/SigI",
          "value": 8.46
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.13
        }
      ]
    },
    {
      "resolution_limits": [4.74,3.35],
      "number_observations": 10343,
      "number_observations_unique": 2515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 14.00
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.11
        }
      ]
    },
    {
      "resolution_limits": [45.21,4.74],
      "number_observations": 5586,
      "number_observations_unique": 1419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 16.59
        },
        {
          "type": "Completeness",
          "value": 99.15
        },
        {
          "type": "Redundancy",
          "value": 3.94
        }
      ]
    }
  ]

}
  

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


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