Data quality metrics extracted from 3e19.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": "46dec2efceeab8deb6a965dcf5c9e8d3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 93.786,
    "b": 68.386,
    "c": 68.969,
    "alpha": 90.00,
    "beta": 132.67,
    "gamma": 90.00
  },
  "wavelengths": [1.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.000],
    "number_observations_unique": 20216,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "Completeness",
        "value": 92.700
      },
      {
        "type": "Redundancy",
        "value": 22.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 86.70
        },
        {
          "type": "Redundancy",
          "value": 19.50
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 89.30
        },
        {
          "type": "Redundancy",
          "value": 21.70
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 90.00
        },
        {
          "type": "Redundancy",
          "value": 22.30
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 91.00
        },
        {
          "type": "Redundancy",
          "value": 22.90
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 92.00
        },
        {
          "type": "Redundancy",
          "value": 23.10
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 93.20
        },
        {
          "type": "Redundancy",
          "value": 23.10
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 94.20
        },
        {
          "type": "Redundancy",
          "value": 23.20
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 95.30
        },
        {
          "type": "Redundancy",
          "value": 23.20
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 96.40
        },
        {
          "type": "Redundancy",
          "value": 23.10
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.31],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 22.50
        }
      ]
    }
  ]

}
  

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


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