Data quality metrics extracted from 4q98.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": "1ddb182e74c25b6fb4e29e14aab43e0c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 36.398,
    "b": 67.641,
    "c": 65.576,
    "alpha": 90.00,
    "beta": 90.47,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97849],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.082,1.30],
    "number_observations_unique": 73835,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 15.190
      },
      {
        "type": "Completeness",
        "value": 94.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.370,1.300],
      "number_observations": 22444,
      "number_observations_unique": 8400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 74.500
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.370],
      "number_observations": 21307,
      "number_observations_unique": 6540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.420],
      "number_observations": 27029,
      "number_observations_unique": 7939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.490],
      "number_observations": 21550,
      "number_observations_unique": 6507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.560],
      "number_observations": 25868,
      "number_observations_unique": 7612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.660],
      "number_observations": 25557,
      "number_observations_unique": 7490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.790],
      "number_observations": 24434,
      "number_observations_unique": 7309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 18.0
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.260,1.970],
      "number_observations": 26127,
      "number_observations_unique": 7535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 26.3
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.260],
      "number_observations": 24554,
      "number_observations_unique": 7228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 31.7
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [47.082,2.840],
      "number_observations": 24305,
      "number_observations_unique": 7339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 41.4
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    }
  ]

}
  

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


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