Data quality metrics extracted from 4isr.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": "0742885dff2443dbb5ccaf7e798eb42b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 165.244,
    "b": 57.781,
    "c": 169.555,
    "alpha": 90.00,
    "beta": 118.49,
    "gamma": 90.00
  },
  "wavelengths": [0.95000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.733,2.590],
    "number_observations_unique": 88514,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "I/SigI",
        "value": 12.200
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.740,2.590],
      "number_observations": 55676,
      "number_observations_unique": 14062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "I/SigI",
          "value": 2.320
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.740],
      "number_observations": 53278,
      "number_observations_unique": 13296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 3.620
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.930],
      "number_observations": 49885,
      "number_observations_unique": 12461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 6.020
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.170],
      "number_observations": 45881,
      "number_observations_unique": 11467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 10.350
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.470],
      "number_observations": 41752,
      "number_observations_unique": 10456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 15.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.470,3.880],
      "number_observations": 36747,
      "number_observations_unique": 9239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 21.780
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.470],
      "number_observations": 30932,
      "number_observations_unique": 7821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 24.520
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [7.680,5.460],
      "number_observations": 24080,
      "number_observations_unique": 6149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 20.840
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [47.733,7.680],
      "number_observations": 13181,
      "number_observations_unique": 3563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 34.940
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    }
  ]

}
  

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


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