Data quality metrics extracted from 4k5b.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": "8786fc0b1d86bae8cb6f2c41f31488c3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.3,
    "b": 93.6,
    "c": 72.3,
    "alpha": 90.0,
    "beta": 106.8,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.7690,1.850],
    "number_observations_unique": 52593,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 14.920
      },
      {
        "type": "Completeness",
        "value": 98.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 11509,
      "number_observations_unique": 3951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "R(meas)",
          "value": 0.679
        },
        {
          "type": "I/SigI",
          "value": 2.110
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 10936,
      "number_observations_unique": 3757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.531
        },
        {
          "type": "I/SigI",
          "value": 2.730
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 10671,
      "number_observations_unique": 3696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(meas)",
          "value": 0.393
        },
        {
          "type": "I/SigI",
          "value": 3.660
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations": 10058,
      "number_observations_unique": 3583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.300
        },
        {
          "type": "I/SigI",
          "value": 4.740
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations": 9416,
      "number_observations_unique": 3460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 6.190
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations": 9736,
      "number_observations_unique": 3329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 7.880
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations": 9664,
      "number_observations_unique": 3268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 9.910
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 9199,
      "number_observations_unique": 3120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 11.730
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.390],
      "number_observations": 8874,
      "number_observations_unique": 3023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 14.030
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 8185,
      "number_observations_unique": 2845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 16.040
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations": 7246,
      "number_observations_unique": 2688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 17.250
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.760],
      "number_observations": 7634,
      "number_observations_unique": 2579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 21.180
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.930],
      "number_observations": 7253,
      "number_observations_unique": 2431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.010
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.130],
      "number_observations": 6621,
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 27.200
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.380],
      "number_observations": 5847,
      "number_observations_unique": 2053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 30.570
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.700],
      "number_observations": 4829,
      "number_observations_unique": 1848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 33.000
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.140],
      "number_observations": 4980,
      "number_observations_unique": 1653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 39.110
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [5.850,4.780],
      "number_observations": 4086,
      "number_observations_unique": 1385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 38.180
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [8.270,5.850],
      "number_observations": 2866,
      "number_observations_unique": 1082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 37.000
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [38.7690,8.270],
      "number_observations": 1806,
      "number_observations_unique": 593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 45.000
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    }
  ]

}
  

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


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