Data quality metrics extracted from 3itb.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": "c725c94f1a2682533d7887bd07169d8a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.534,
    "b": 185.351,
    "c": 82.329,
    "alpha": 90.00,
    "beta": 100.99,
    "gamma": 90.00
  },
  "wavelengths": [1.11587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.800],
    "number_observations_unique": 136723,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 16.500
      },
      {
        "type": "Completeness",
        "value": 88.000
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations_unique": 12997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.590
        },
        {
          "type": "Completeness",
          "value": 84.00
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "number_observations_unique": 13236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "Completeness",
          "value": 85.40
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.94],
      "number_observations_unique": 13257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 85.30
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.03],
      "number_observations_unique": 13073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 84.30
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.13],
      "number_observations_unique": 13034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 84.00
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.27],
      "number_observations_unique": 13196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 85.00
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.44],
      "number_observations_unique": 13702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 88.30
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.69],
      "number_observations_unique": 14622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 93.90
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.08],
      "number_observations_unique": 15037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 96.40
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.88],
      "number_observations_unique": 14569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 92.90
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    }
  ]

}
  

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


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