Data quality metrics extracted from 4gww.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": "242f3496f443f27894d3e7354b6b8eb2",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 53.444,
    "b": 82.629,
    "c": 165.405,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.855,3.000],
    "number_observations_unique": 7145,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.169
      },
      {
        "type": "I/SigI",
        "value": 4.5
      },
      {
        "type": "Completeness",
        "value": 93.1
      },
      {
        "type": "Redundancy",
        "value": 3.02
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.488
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 96.6
        },
        {
          "type": "Redundancy",
          "value": 2.940
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 2.980
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 94.6
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 93.4
        },
        {
          "type": "Redundancy",
          "value": 2.870
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 94.1
        },
        {
          "type": "Redundancy",
          "value": 2.780
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 92.8
        },
        {
          "type": "Redundancy",
          "value": 2.860
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 92.3
        },
        {
          "type": "Redundancy",
          "value": 2.940
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 91.5
        },
        {
          "type": "Redundancy",
          "value": 3.170
        }
      ]
    },
    {
      "resolution_limits": [6.450,5.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 92.3
        },
        {
          "type": "Redundancy",
          "value": 3.440
        }
      ]
    },
    {
      "resolution_limits": [38.370,6.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 11.2
        },
        {
          "type": "Completeness",
          "value": 88.1
        },
        {
          "type": "Redundancy",
          "value": 3.320
        }
      ]
    }
  ]

}
  

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


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