Data quality metrics extracted from 4j3e.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": "fe94bf0980e5a869d413b579a87aff75",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 42.887,
    "b": 67.657,
    "c": 67.173,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.,1.91],
    "number_observations_unique": 7488,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 46.1
      },
      {
        "type": "Completeness",
        "value": 95.3
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.91],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 29.8
        },
        {
          "type": "Completeness",
          "value": 85.9
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [50,4.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 53.8
        },
        {
          "type": "Completeness",
          "value": 89.8
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.27],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 54.2
        },
        {
          "type": "Completeness",
          "value": 94.7
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [3.27,2.85],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 53.0
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.59],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 50.4
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.41],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 50.6
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.26],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 47.8
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 45.7
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.06],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 42.3
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [2.06,1.98],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 37.9
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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