Data quality metrics extracted from 5eks.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": "fd64f3c2cb13550b7570c6cb2ca865c1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.40,
    "b": 58.92,
    "c": 104.81,
    "alpha": 90.0,
    "beta": 97.4,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.850],
    "number_observations": 252073,
    "number_observations_unique": 60449,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 13.320
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.17
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 18710,
      "number_observations_unique": 4463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "R(meas)",
          "value": 0.616
        },
        {
          "type": "I/SigI",
          "value": 2.620
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.19
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 18037,
      "number_observations_unique": 4315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "R(meas)",
          "value": 0.498
        },
        {
          "type": "I/SigI",
          "value": 3.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 17660,
      "number_observations_unique": 4212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "R(meas)",
          "value": 0.400
        },
        {
          "type": "I/SigI",
          "value": 4.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations": 17229,
      "number_observations_unique": 4098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 5.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations": 16658,
      "number_observations_unique": 3968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 6.210
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations": 16093,
      "number_observations_unique": 3838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 7.520
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations": 15588,
      "number_observations_unique": 3727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 8.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 15040,
      "number_observations_unique": 3578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 10.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.390],
      "number_observations": 14262,
      "number_observations_unique": 3398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 11.060
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 13834,
      "number_observations_unique": 3305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 13.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations": 13155,
      "number_observations_unique": 3138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 15.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.760],
      "number_observations": 12368,
      "number_observations_unique": 2969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 17.380
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.930],
      "number_observations": 11456,
      "number_observations_unique": 2753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 20.570
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.130],
      "number_observations": 10717,
      "number_observations_unique": 2591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 24.340
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.380],
      "number_observations": 9785,
      "number_observations_unique": 2385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 27.730
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.700],
      "number_observations": 8918,
      "number_observations_unique": 2176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 31.790
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.140],
      "number_observations": 7842,
      "number_observations_unique": 1910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 33.530
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.850,4.780],
      "number_observations": 6837,
      "number_observations_unique": 1645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 32.240
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [8.270,5.850],
      "number_observations": 5224,
      "number_observations_unique": 1271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 32.650
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [50,8.270],
      "number_observations": 2660,
      "number_observations_unique": 709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 37.060
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    }
  ]

}
  

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


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