Data quality metrics extracted from 4ddr.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": "cf4a6d25feee9ef3d55b195166f85fbe",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 85.285,
    "b": 85.285,
    "c": 77.131,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.310,2.050],
    "number_observations_unique": 13123,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 95.100
      },
      {
        "type": "Redundancy",
        "value": 1.640
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.120,2.050],
      "number_observations": 4018,
      "number_observations_unique": 2454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 1.640
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.120],
      "number_observations": 4056,
      "number_observations_unique": 2463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 1.650
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.210],
      "number_observations": 4055,
      "number_observations_unique": 2464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 1.650
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.310],
      "number_observations": 4063,
      "number_observations_unique": 2445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 1.660
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.430],
      "number_observations": 4081,
      "number_observations_unique": 2463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 1.660
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.580],
      "number_observations": 4158,
      "number_observations_unique": 2496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 1.660
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.780],
      "number_observations": 4181,
      "number_observations_unique": 2522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 5.800
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 1.660
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.060],
      "number_observations": 4153,
      "number_observations_unique": 2514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 7.700
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 1.650
        }
      ]
    },
    {
      "resolution_limits": [4.410,3.500],
      "number_observations": 4258,
      "number_observations_unique": 2587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 1.620
        }
      ]
    },
    {
      "resolution_limits": [33.310,4.410],
      "number_observations": 4261,
      "number_observations_unique": 2561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 10.100
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 1.580
        }
      ]
    }
  ]

}
  

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


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