Data quality metrics extracted from 3waa.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": "4edd32be83c7c405a76fa9dbc154e236",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 105.359,
    "b": 109.842,
    "c": 182.992,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.20],
    "number_observations_unique": 35185,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.31,3.20],
      "number_observations_unique": 3486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 4.4
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.31],
      "number_observations_unique": 3513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [3.60,3.45],
      "number_observations_unique": 3499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.60],
      "number_observations_unique": 3520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.79],
      "number_observations_unique": 3513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 13.6
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [4.34,4.03],
      "number_observations_unique": 3528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 19.7
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [4.78,4.34],
      "number_observations_unique": 3540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 25.6
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [5.47,4.78],
      "number_observations_unique": 3522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 29.2
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [6.89,5.47],
      "number_observations_unique": 3537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 29.9
        },
        {
          "type": "Completeness",
          "value": 97.5
        },
        {
          "type": "Redundancy",
          "value": 4.5
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.89],
      "number_observations_unique": 3527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 44.1
        },
        {
          "type": "Completeness",
          "value": 92.4
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    }
  ]

}
  

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


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