Data quality metrics extracted from 3dka.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": "1f7f1a3bce43336468115d00f24ce874",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 57.69,
    "b": 63.34,
    "c": 82.06,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97956,0.97904],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.566,2.30],
    "number_observations_unique": 13596,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 95.900
      },
      {
        "type": "Redundancy",
        "value": 3.63
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations": 4548,
      "number_observations_unique": 2313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "I/SigI",
          "value": 1.58
        },
        {
          "type": "Completeness",
          "value": 90.50
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.38],
      "number_observations": 5203,
      "number_observations_unique": 2619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 96.10
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.48],
      "number_observations": 4812,
      "number_observations_unique": 2441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.59],
      "number_observations": 5069,
      "number_observations_unique": 2554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.73],
      "number_observations": 4885,
      "number_observations_unique": 2460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.90],
      "number_observations": 4873,
      "number_observations_unique": 2468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [3.43,3.12],
      "number_observations": 4973,
      "number_observations_unique": 2501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.43],
      "number_observations": 4994,
      "number_observations_unique": 2523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 12.0
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [4.93,3.93],
      "number_observations": 4955,
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [29.57,4.93],
      "number_observations": 5051,
      "number_observations_unique": 2562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 18.5
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    }
  ]

}
  

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


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