Data quality metrics extracted from 3hwu.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": "2a7faa6ab45782d43dd5de51fe6b12b0",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 53.897,
    "b": 53.897,
    "c": 111.100,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91162,0.97929,0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [26.948,1.30],
    "number_observations_unique": 29085,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 13.780
      },
      {
        "type": "Completeness",
        "value": 91.600
      },
      {
        "type": "Redundancy",
        "value": 2.71
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.35,1.30],
      "number_observations": 5315,
      "number_observations_unique": 4046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 64.00
        }
      ]
    },
    {
      "resolution_limits": [1.40,1.35],
      "number_observations": 6909,
      "number_observations_unique": 4731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 86.80
        }
      ]
    },
    {
      "resolution_limits": [1.46,1.40],
      "number_observations": 7911,
      "number_observations_unique": 5410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.46],
      "number_observations": 8557,
      "number_observations_unique": 5840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 95.10
        }
      ]
    },
    {
      "resolution_limits": [1.64,1.54],
      "number_observations": 8607,
      "number_observations_unique": 5872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 95.50
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.64],
      "number_observations": 7857,
      "number_observations_unique": 5354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 10.3
        },
        {
          "type": "Completeness",
          "value": 95.80
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.76],
      "number_observations": 8560,
      "number_observations_unique": 5845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 15.4
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [2.22,1.94],
      "number_observations": 8334,
      "number_observations_unique": 5687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 22.2
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.22],
      "number_observations": 8406,
      "number_observations_unique": 5742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 26.5
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [26.948,2.80],
      "number_observations": 8447,
      "number_observations_unique": 5755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 34.1
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    }
  ]

}
  

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


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