Data quality metrics extracted from 5ddj.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": "3395c23ffd00dc079efc93cefec13bdf",
  "space_group_name": "I 2 3",
  "unit_cell": {
    "a": 344.08,
    "b": 344.08,
    "c": 344.08,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97780],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.500],
    "number_observations": 67562,
    "number_observations_unique": 45271,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.427
      },
      {
        "type": "I/SigI",
        "value": 1.700
      },
      {
        "type": "Completeness",
        "value": 53.200
      },
      {
        "type": "Redundancy",
        "value": 1.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.630,3.500],
      "number_observations_unique": 4025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.938
        },
        {
          "type": "Completeness",
          "value": 47.900
        },
        {
          "type": "Redundancy",
          "value": 1.400
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.630],
      "number_observations_unique": 4297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.790
        },
        {
          "type": "Completeness",
          "value": 50.800
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.770],
      "number_observations_unique": 4242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.695
        },
        {
          "type": "Completeness",
          "value": 50.100
        },
        {
          "type": "Redundancy",
          "value": 1.400
        }
      ]
    },
    {
      "resolution_limits": [4.150,3.940],
      "number_observations_unique": 4367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 51.600
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [4.410,4.150],
      "number_observations_unique": 4597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "Completeness",
          "value": 54.400
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.410],
      "number_observations_unique": 4610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "Completeness",
          "value": 54.300
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [5.230,4.750],
      "number_observations_unique": 4572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "Completeness",
          "value": 53.700
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [5.980,5.230],
      "number_observations_unique": 4734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.460
        },
        {
          "type": "Completeness",
          "value": 55.700
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [7.530,5.980],
      "number_observations_unique": 5007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "Completeness",
          "value": 58.500
        },
        {
          "type": "Redundancy",
          "value": 1.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.530],
      "number_observations_unique": 4820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 55.100
        },
        {
          "type": "Redundancy",
          "value": 1.600
        }
      ]
    }
  ]

}
  

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


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