Data quality metrics extracted from 4r03.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": "40a07392b7aa1442ec99bde6b6842b6e",
  "space_group_name": "I 21 21 21",
  "unit_cell": {
    "a": 59.001,
    "b": 71.697,
    "c": 82.683,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95369,0.97934,0.97907],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.084,1.50],
    "number_observations_unique": 27948,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 14.960
      },
      {
        "type": "Completeness",
        "value": 98.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.500],
      "number_observations": 10277,
      "number_observations_unique": 4505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.600],
      "number_observations": 7844,
      "number_observations_unique": 2397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.660],
      "number_observations": 8912,
      "number_observations_unique": 2431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.730],
      "number_observations": 10443,
      "number_observations_unique": 2857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.830],
      "number_observations": 9033,
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.940],
      "number_observations": 9457,
      "number_observations_unique": 2596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 15.9
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.090],
      "number_observations": 9552,
      "number_observations_unique": 2624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 20.5
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.300],
      "number_observations": 9395,
      "number_observations_unique": 2596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 23.6
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.310,2.630],
      "number_observations": 9500,
      "number_observations_unique": 2667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 30.7
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [27.084,3.310],
      "number_observations": 9596,
      "number_observations_unique": 2759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 38.0
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    }
  ]

}
  

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


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