Data quality metrics extracted from 3llx.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": "7977310d20e8da9087cdbcd6d274243e",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 109.557,
    "b": 109.557,
    "c": 173.321,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97946,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [999.9,1.50],
    "number_observations_unique": 160705,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 10.920
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations": 51760,
      "number_observations_unique": 14758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.773
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 97.30
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations": 65243,
      "number_observations_unique": 18032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.584
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations": 56214,
      "number_observations_unique": 15253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.460
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations": 60872,
      "number_observations_unique": 16232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations": 60214,
      "number_observations_unique": 15879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations": 63305,
      "number_observations_unique": 16525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations": 60037,
      "number_observations_unique": 15639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations": 61720,
      "number_observations_unique": 15989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 15.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations": 63178,
      "number_observations_unique": 16289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 21.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [999.9,3.23],
      "number_observations": 62707,
      "number_observations_unique": 16109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 37.3
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    }
  ]

}
  

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


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