Data quality metrics extracted from 2b8n.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": "5588fa5ba0290b56e4f81c24bbbacec9",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 61.954,
    "b": 85.169,
    "c": 172.507,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90497,0.97913],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.11,2.52],
    "number_observations_unique": 26442,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 7.710
      },
      {
        "type": "Completeness",
        "value": 75.100
      },
      {
        "type": "Redundancy",
        "value": 2.89
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.61,2.52],
      "number_observations": 2522,
      "number_observations_unique": 1787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 2.590
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.61],
      "number_observations": 3596,
      "number_observations_unique": 2373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 2.920
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.71],
      "number_observations": 5284,
      "number_observations_unique": 3206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 3.540
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.84],
      "number_observations": 6862,
      "number_observations_unique": 3934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 4.060
        }
      ]
    },
    {
      "resolution_limits": [3.17,2.99],
      "number_observations": 9184,
      "number_observations_unique": 5231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 4.920
        }
      ]
    },
    {
      "resolution_limits": [3.42,3.17],
      "number_observations": 9976,
      "number_observations_unique": 5762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 6.270
        }
      ]
    },
    {
      "resolution_limits": [3.76,3.42],
      "number_observations": 9587,
      "number_observations_unique": 5548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [4.30,3.76],
      "number_observations": 9720,
      "number_observations_unique": 5624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 9.990
        }
      ]
    },
    {
      "resolution_limits": [5.40,4.30],
      "number_observations": 9681,
      "number_observations_unique": 5625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 12.060
        }
      ]
    },
    {
      "resolution_limits": [48.11,5.40],
      "number_observations": 9975,
      "number_observations_unique": 5685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 12.960
        }
      ]
    }
  ]

}
  

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


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