Data quality metrics extracted from 8z31.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": "ef38d4b197535334fb0b6578e0b35874",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 71.627,
    "b": 71.627,
    "c": 45.402,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.81],
    "number_observations_unique": 20886,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 50.0
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.87,1.81],
      "number_observations_unique": 2019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 4.5
        }
      ]
    },
    {
      "resolution_limits": [1.95,1.87],
      "number_observations_unique": 2035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 97.5
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.95],
      "number_observations_unique": 2069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.04],
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.15],
      "number_observations_unique": 2077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.28],
      "number_observations_unique": 2093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.46],
      "number_observations_unique": 2095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [3.09,2.70],
      "number_observations_unique": 2123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [3.90,3.09],
      "number_observations_unique": 2125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.90],
      "number_observations_unique": 2175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    }
  ]

}
  

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


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