Data quality metrics extracted from 3djy.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": "b7f4dd6193765c880c9fe4bcb67c9d4c",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 156.58,
    "b": 156.58,
    "c": 127.74,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [55.380,2.100],
    "number_observations_unique": 45888,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 22.010
      },
      {
        "type": "Completeness",
        "value": 99.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.20,2.10],
      "number_observations": 41422,
      "number_observations_unique": 5935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.20],
      "number_observations": 126907,
      "number_observations_unique": 18180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.70],
      "number_observations": 28397,
      "number_observations_unique": 4158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 14.0
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [3.30,2.90],
      "number_observations": 36583,
      "number_observations_unique": 5573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 22.9
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [5.00,3.30],
      "number_observations": 51137,
      "number_observations_unique": 8469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 47.4
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [55.380,5.00],
      "number_observations": 21508,
      "number_observations_unique": 3573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 72.9
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    }
  ]

}
  

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


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