Data quality metrics extracted from 2hdo.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": "567f4848b019557d8925186448a9c58e",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 86.89,
    "b": 86.89,
    "c": 47.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97922,0.97895,0.91837],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.424,1.500],
    "number_observations_unique": 32658,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 7.33
      },
      {
        "type": "Completeness",
        "value": 96.5
      },
      {
        "type": "Redundancy",
        "value": 8.784
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations": 11737,
      "number_observations_unique": 4246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "I/SigI",
          "value": 2.32
        },
        {
          "type": "Completeness",
          "value": 88.8
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations": 18629,
      "number_observations_unique": 6449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 89.00
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations": 15873,
      "number_observations_unique": 5490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 90.60
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations": 23105,
      "number_observations_unique": 5918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 91.50
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations": 34402,
      "number_observations_unique": 5928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 93.20
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations": 33794,
      "number_observations_unique": 5949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 91.30
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations": 34138,
      "number_observations_unique": 6057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations": 34882,
      "number_observations_unique": 6205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [29.424,2.56],
      "number_observations": 36393,
      "number_observations_unique": 6372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    }
  ]

}
  

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


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