Data quality metrics extracted from 3llc.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": "3a83ae7b5b8a3a60c222e6864233bb41",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 112.652,
    "b": 112.652,
    "c": 59.497,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97949,0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.763,1.80],
    "number_observations_unique": 35908,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 12.120
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 7.107
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.86,1.80],
      "number_observations": 22220,
      "number_observations_unique": 6124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "number_observations": 27169,
      "number_observations_unique": 7263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.94],
      "number_observations": 26246,
      "number_observations_unique": 6907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.03],
      "number_observations": 24234,
      "number_observations_unique": 6359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.13],
      "number_observations": 27092,
      "number_observations_unique": 7081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.27],
      "number_observations": 25023,
      "number_observations_unique": 6554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.44],
      "number_observations": 26463,
      "number_observations_unique": 6909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 13.8
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [3.07,2.69],
      "number_observations": 25080,
      "number_observations_unique": 6585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.07],
      "number_observations": 25665,
      "number_observations_unique": 6823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 25.0
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [28.763,3.87],
      "number_observations": 25626,
      "number_observations_unique": 6786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 30.7
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    }
  ]

}
  

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


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