Data quality metrics extracted from 3ult.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": "863b422ca8c6e193114557660f78eea3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 94.28,
    "b": 62.49,
    "c": 44.00,
    "alpha": 90.00,
    "beta": 113.96,
    "gamma": 90.00
  },
  "wavelengths": [1.13000,1.55000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,1.400],
    "number_observations_unique": 45098,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 16.830
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 5.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.400],
      "number_observations": 47228,
      "number_observations_unique": 8305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 5.480
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.500],
      "number_observations": 36473,
      "number_observations_unique": 6343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 8.830
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.600],
      "number_observations": 28975,
      "number_observations_unique": 5033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 10.890
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.700],
      "number_observations": 22789,
      "number_observations_unique": 3946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 13.140
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.800],
      "number_observations": 33228,
      "number_observations_unique": 5791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 17.970
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.000],
      "number_observations": 43620,
      "number_observations_unique": 7643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 24.690
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.500],
      "number_observations": 19191,
      "number_observations_unique": 3388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 29.040
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.000],
      "number_observations": 14955,
      "number_observations_unique": 2701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 34.170
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 7363,
      "number_observations_unique": 1366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 34.730
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 2577,
      "number_observations_unique": 471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 34.240
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [20,10.000],
      "number_observations": 558,
      "number_observations_unique": 111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 35.150
        },
        {
          "type": "Completeness",
          "value": 77.100
        }
      ]
    }
  ]

}
  

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


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