Data quality metrics extracted from 3ddj.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": "4eb583b293ab98b8900a2d0a3a8d7079",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.56,
    "b": 48.09,
    "c": 83.28,
    "alpha": 90.00,
    "beta": 93.83,
    "gamma": 90.00
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.617,1.80],
    "number_observations_unique": 28983,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 17.670
      },
      {
        "type": "Completeness",
        "value": 99.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations": 17350,
      "number_observations_unique": 4948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.529
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 93.20
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "number_observations": 23077,
      "number_observations_unique": 6070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.94],
      "number_observations": 21827,
      "number_observations_unique": 5724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.03],
      "number_observations": 20249,
      "number_observations_unique": 5289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.13],
      "number_observations": 22873,
      "number_observations_unique": 5955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.27],
      "number_observations": 21232,
      "number_observations_unique": 5521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.44],
      "number_observations": 22331,
      "number_observations_unique": 5794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 19.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.07,2.69],
      "number_observations": 21356,
      "number_observations_unique": 5528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 26.7
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.07],
      "number_observations": 22222,
      "number_observations_unique": 5745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 37.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [29.617,3.87],
      "number_observations": 22172,
      "number_observations_unique": 5708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 45.3
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    }
  ]

}
  

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


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