Data quality metrics extracted from 3csw.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": "13c830babcb49fd9933f48604eb44034",
  "space_group_name": "I 21 21 21",
  "unit_cell": {
    "a": 107.71,
    "b": 129.76,
    "c": 298.69,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97961,0.97975],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.748,2.15],
    "number_observations_unique": 111860,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 8.940
      },
      {
        "type": "Completeness",
        "value": 97.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.23,2.15],
      "number_observations": 40676,
      "number_observations_unique": 21162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 92.50
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.23],
      "number_observations": 42382,
      "number_observations_unique": 21866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.32],
      "number_observations": 40225,
      "number_observations_unique": 20646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.42],
      "number_observations": 43228,
      "number_observations_unique": 22103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.55],
      "number_observations": 42550,
      "number_observations_unique": 21676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.71],
      "number_observations": 42826,
      "number_observations_unique": 21685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [3.21,2.92],
      "number_observations": 42128,
      "number_observations_unique": 21249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [3.67,3.21],
      "number_observations": 42634,
      "number_observations_unique": 21343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 97.30
        }
      ]
    },
    {
      "resolution_limits": [4.61,3.67],
      "number_observations": 42769,
      "number_observations_unique": 21196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.9
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [29.748,4.61],
      "number_observations": 43233,
      "number_observations_unique": 21163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 29.1
        },
        {
          "type": "Completeness",
          "value": 94.60
        }
      ]
    }
  ]

}
  

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


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