Data quality metrics extracted from 3bo6.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": "19bac3bd7e002bfb533f6e4bef124628",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.671,
    "b": 119.777,
    "c": 44.492,
    "alpha": 90.00,
    "beta": 105.63,
    "gamma": 90.00
  },
  "wavelengths": [0.92000,0.97866,0.97893,0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [59.888,1.400],
    "number_observations_unique": 74121,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 87.900
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.48,1.40],
      "number_observations": 16484,
      "number_observations_unique": 9314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 75.80
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.48],
      "number_observations": 16237,
      "number_observations_unique": 8655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 74.60
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.57],
      "number_observations": 15292,
      "number_observations_unique": 7977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 73.10
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.67],
      "number_observations": 30109,
      "number_observations_unique": 9217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 90.80
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.81],
      "number_observations": 42146,
      "number_observations_unique": 9381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [2.21,1.98],
      "number_observations": 38824,
      "number_observations_unique": 8478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.21],
      "number_observations": 34063,
      "number_observations_unique": 7461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.56],
      "number_observations": 28728,
      "number_observations_unique": 6312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.13],
      "number_observations": 21379,
      "number_observations_unique": 4773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [42.88,4.43],
      "number_observations": 11668,
      "number_observations_unique": 2553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 13.7
        },
        {
          "type": "Completeness",
          "value": 93.80
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    }
  ]

}
  

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


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