Data quality metrics extracted from 8i1n.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": "be1eaae1b8dda2f943a16ba7c3eadf6d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 75.594,
    "b": 71.329,
    "c": 89.986,
    "alpha": 90.00,
    "beta": 114.82,
    "gamma": 90.00
  },
  "wavelengths": [0.98750],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.80],
    "number_observations": 132290,
    "number_observations_unique": 21315,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.974
      },
      {
        "type": "I/SigI",
        "value": 3.8
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 6.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.90,2.80],
      "number_observations_unique": 2014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.854
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.90],
      "number_observations_unique": 2129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.796
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 5.6
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.02],
      "number_observations_unique": 2096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.633
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.15],
      "number_observations_unique": 2113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.32],
      "number_observations_unique": 2114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.53],
      "number_observations_unique": 2166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [4.18,3.80],
      "number_observations_unique": 2145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    },
    {
      "resolution_limits": [4.79,4.18],
      "number_observations_unique": 2148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [6.03,4.79],
      "number_observations_unique": 2183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.7
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.03],
      "number_observations_unique": 2207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    }
  ]

}
  

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


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