Data quality metrics extracted from 3isx.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": "1bf4d9798a7900f94dd4772635957052",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 114.383,
    "b": 45.225,
    "c": 66.787,
    "alpha": 90.00,
    "beta": 106.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.421,1.40],
    "number_observations_unique": 64412,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 12.120
      },
      {
        "type": "Completeness",
        "value": 98.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.45,1.40],
      "number_observations": 25347,
      "number_observations_unique": 12364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.45],
      "number_observations": 26734,
      "number_observations_unique": 12954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.51],
      "number_observations": 26472,
      "number_observations_unique": 12753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.58],
      "number_observations": 24939,
      "number_observations_unique": 11952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.66],
      "number_observations": 25504,
      "number_observations_unique": 12165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.76],
      "number_observations": 27169,
      "number_observations_unique": 12890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.09,1.90],
      "number_observations": 26348,
      "number_observations_unique": 12431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 14.7
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.09],
      "number_observations": 26447,
      "number_observations_unique": 12398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 20.2
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.39],
      "number_observations": 26568,
      "number_observations_unique": 12399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 25.1
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    },
    {
      "resolution_limits": [28.421,3.01],
      "number_observations": 26466,
      "number_observations_unique": 12281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 32.3
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    }
  ]

}
  

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


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