Data quality metrics extracted from 4k5a.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": "75b5df6212b95a895dc7a28f8d25a6d2",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 110.7,
    "b": 42.6,
    "c": 76.7,
    "alpha": 90.0,
    "beta": 110.8,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 52907,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 14.650
      },
      {
        "type": "Completeness",
        "value": 98.100
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [1.540,1.500],
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      "number_observations_unique": 3839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.397
        },
        {
          "type": "I/SigI",
          "value": 3.560
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 12922,
      "number_observations_unique": 3691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.335
        },
        {
          "type": "I/SigI",
          "value": 4.390
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.580],
      "number_observations": 13313,
      "number_observations_unique": 3685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 5.300
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 12793,
      "number_observations_unique": 3547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "I/SigI",
          "value": 6.220
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 12392,
      "number_observations_unique": 3480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 7.160
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 11614,
      "number_observations_unique": 3391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 8.160
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.790],
      "number_observations": 11246,
      "number_observations_unique": 3224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 9.910
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 11508,
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 11.990
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.940],
      "number_observations": 10889,
      "number_observations_unique": 3001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 13.760
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 10537,
      "number_observations_unique": 2922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 16.550
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.120],
      "number_observations": 9452,
      "number_observations_unique": 2716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 18.610
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.240],
      "number_observations": 8765,
      "number_observations_unique": 2617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 20.390
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.370],
      "number_observations": 8903,
      "number_observations_unique": 2427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 23.470
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 8389,
      "number_observations_unique": 2308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 24.850
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.740],
      "number_observations": 7462,
      "number_observations_unique": 2109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.930
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.000],
      "number_observations": 6095,
      "number_observations_unique": 1901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 27.430
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.350],
      "number_observations": 6076,
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 33.010
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.870],
      "number_observations": 5167,
      "number_observations_unique": 1443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 34.190
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [6.710,4.740],
      "number_observations": 3629,
      "number_observations_unique": 1123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 31.500
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [39.3930,6.710],
      "number_observations": 2266,
      "number_observations_unique": 646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 36.590
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    }
  ]

}
  

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


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