Data quality metrics extracted from 4ljq.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": "bdfcf005ed5078312d08105a0ebf3d02",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 44.209,
    "b": 47.767,
    "c": 111.145,
    "alpha": 101.39,
    "beta": 90.12,
    "gamma": 98.92
  },
  "wavelengths": [0.97980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.6,2.450],
    "number_observations_unique": 30946,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 10.070
      },
      {
        "type": "Completeness",
        "value": 91.700
      },
      {
        "type": "Redundancy",
        "value": 3.33
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.450],
      "number_observations": 20974,
      "number_observations_unique": 7499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 2.640
        },
        {
          "type": "Completeness",
          "value": 71.000
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.590],
      "number_observations": 30971,
      "number_observations_unique": 9339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 4.410
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.770],
      "number_observations": 29513,
      "number_observations_unique": 8833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [3.270,2.990],
      "number_observations": 28930,
      "number_observations_unique": 8097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 9.030
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.270],
      "number_observations": 24806,
      "number_observations_unique": 7375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 11.780
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.650],
      "number_observations": 22440,
      "number_observations_unique": 6410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 15.390
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.210],
      "number_observations": 18557,
      "number_observations_unique": 5496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 17.880
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [7.140,5.130],
      "number_observations": 14489,
      "number_observations_unique": 4268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 18.420
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [30.0,7.140],
      "number_observations": 8519,
      "number_observations_unique": 2464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 21.430
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    }
  ]

}
  

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


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