Data quality metrics extracted from 4h2s.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": "d93b110f1b371826414d4bc6d3669e01",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 92.046,
    "b": 101.677,
    "c": 103.981,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00510],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.29,2.150],
    "number_observations_unique": 53843,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 22.910
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.150],
      "number_observations": 63717,
      "number_observations_unique": 8563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.528
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.280],
      "number_observations": 60507,
      "number_observations_unique": 8063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 6.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.430],
      "number_observations": 56729,
      "number_observations_unique": 7556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 8.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.630],
      "number_observations": 52214,
      "number_observations_unique": 6955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 13.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.220,2.880],
      "number_observations": 47405,
      "number_observations_unique": 6325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 22.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.220],
      "number_observations": 41801,
      "number_observations_unique": 5615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 36.770
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.540,3.710],
      "number_observations": 35269,
      "number_observations_unique": 4779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 53.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.390,4.540],
      "number_observations": 27353,
      "number_observations_unique": 3770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 58.770
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [46.290,6.390],
      "number_observations": 15198,
      "number_observations_unique": 2217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 71.740
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    }
  ]

}
  

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


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