Data quality metrics extracted from 5tjk.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": "e937b484ebdc6c9cea9ce82a5c334d2c",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 52.55,
    "b": 148.66,
    "c": 79.79,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.690,1.450],
    "number_observations": 237616,
    "number_observations_unique": 55231,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "R(meas)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 17.700
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 4.270
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.450],
      "number_observations": 18945,
      "number_observations_unique": 5382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.500],
      "number_observations": 19504,
      "number_observations_unique": 5410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.590
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.560],
      "number_observations": 20348,
      "number_observations_unique": 5436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 5.100
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.720
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.630],
      "number_observations": 21521,
      "number_observations_unique": 5471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 6.500
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.720],
      "number_observations": 23757,
      "number_observations_unique": 5508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.270
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.830],
      "number_observations": 25593,
      "number_observations_unique": 5564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 11.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.560
        }
      ]
    },
    {
      "resolution_limits": [2.170,1.970],
      "number_observations": 26062,
      "number_observations_unique": 5543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 16.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.670
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.170],
      "number_observations": 26917,
      "number_observations_unique": 5588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 22.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.790
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.480],
      "number_observations": 27416,
      "number_observations_unique": 5619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 28.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.840
        }
      ]
    },
    {
      "resolution_limits": [19.690,3.120],
      "number_observations": 27553,
      "number_observations_unique": 5710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 53.700
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.770
        }
      ]
    }
  ]

}
  

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


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