Data quality metrics extracted from 4h45.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": "a89f45f863caa961eccec76cee5d80f0",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 53.996,
    "b": 83.621,
    "c": 166.220,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.42,3.000],
    "number_observations_unique": 7665,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.129
      },
      {
        "type": "I/SigI",
        "value": 6.9
      },
      {
        "type": "Completeness",
        "value": 97.3
      },
      {
        "type": "Redundancy",
        "value": 3.49
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "I/SigI",
          "value": 2.30
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.53
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 2.60
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.47
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 3.10
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.47
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 4.00
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 4.90
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 3.44
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 6.00
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 3.41
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 7.70
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 3.47
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 11.00
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 3.51
        }
      ]
    },
    {
      "resolution_limits": [6.450,5.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 10.80
        },
        {
          "type": "Completeness",
          "value": 95.3
        },
        {
          "type": "Redundancy",
          "value": 3.54
        }
      ]
    },
    {
      "resolution_limits": [32.420,6.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 16.40
        },
        {
          "type": "Completeness",
          "value": 90.3
        },
        {
          "type": "Redundancy",
          "value": 3.54
        }
      ]
    }
  ]

}
  

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


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