Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7bf0.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": "ff126c364fa8a212f4aed8fe097a6f0f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 119.576,
    "b": 62.712,
    "c": 75.018,
    "alpha": 90.00,
    "beta": 119.78,
    "gamma": 90.00
  },
  "wavelengths": [0.99999],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.600],
    "number_observations_unique": 61450,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "R(meas)",
        "value": 0.068
      },
      {
        "type": "R(pim)",
        "value": 0.019
      },
      {
        "type": "I/SigI",
        "value": 14.600
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 11.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.600],
      "number_observations_unique": 2449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.474
        },
        {
          "type": "R(pim)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 78.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.630],
      "number_observations_unique": 2582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "R(meas)",
          "value": 0.451
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 82.300
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.660],
      "number_observations_unique": 2833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.408
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.690],
      "number_observations_unique": 2987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "R(meas)",
          "value": 0.394
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.720],
      "number_observations_unique": 3085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.343
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.760],
      "number_observations_unique": 3149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.800],
      "number_observations_unique": 3154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.287
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations_unique": 3148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 3158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 14.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.950],
      "number_observations_unique": 3129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.183
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.020],
      "number_observations_unique": 3184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 20.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.090],
      "number_observations_unique": 3151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 22.7
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.170],
      "number_observations_unique": 3147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 27.4
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.270],
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 30.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.390],
      "number_observations_unique": 3168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 32.4
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations_unique": 3150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 38.7
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.740],
      "number_observations_unique": 3181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 43.0
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.010],
      "number_observations_unique": 3186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 44.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.340,3.450],
      "number_observations_unique": 3195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 54.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.340],
      "number_observations_unique": 3274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 50.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	4.340	1.630
R(merge)	0.0660	0.0410	0.4230
R(meas)	0.0680	0.0430	0.4510
R(pim)	0.0190	0.0120	0.1510
CC(1/2)	0.999	0.999	0.948
Completeness [%]	97.0	100.0	82.3
Multiplicity	11.6	12.6	7.6
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.340	0.0410	0.0430	0.0120	0.999	100.0	12.6
4.340	-	3.450	0.0430	0.0450	0.0120	0.999	100.0	12.8
3.450	-	3.010	0.0490	0.0510	0.0140	0.999	100.0	12.4
3.010	-	2.740	0.0560	0.0590	0.0160	0.999	99.7	13.1
2.740	-	2.540	0.0660	0.0690	0.0190	0.999	99.5	12.4
2.540	-	2.390	0.0780	0.0810	0.0230	0.998	99.7	12.6
2.390	-	2.270	0.0910	0.0950	0.0260	0.998	99.8	13.3
2.270	-	2.170	0.1040	0.1090	0.0300	0.998	99.7	13.2
2.170	-	2.090	0.1230	0.1280	0.0370	0.997	99.8	11.9
2.090	-	2.020	0.1480	0.1540	0.0430	0.996	99.9	12.8
2.020	-	1.950	0.1760	0.1830	0.0500	0.995	99.7	13.1
1.950	-	1.900	0.2160	0.2250	0.0630	0.993	99.9	12.4
1.900	-	1.850	0.2500	0.2620	0.0770	0.991	99.9	11.3
1.850	-	1.800	0.2740	0.2870	0.0830	0.988	99.9	11.6
1.800	-	1.760	0.3000	0.3140	0.0920	0.983	99.8	11.0
1.760	-	1.720	0.3260	0.3430	0.1020	0.978	98.0	10.3
1.720	-	1.690	0.3740	0.3940	0.1200	0.969	95.1	9.4
1.690	-	1.660	0.3840	0.4080	0.1320	0.960	89.8	8.1
1.660	-	1.630	0.4230	0.4510	0.1510	0.948	82.3	7.6
1.630	-	1.600	0.4430	0.4740	0.1620	0.949	78.0	7.1