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

Data quality metrics extracted from 8de1.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": "72930ced9bfc67440564f02bc9775072",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 60.61,
    "b": 83.57,
    "c": 95.86,
    "alpha": 90.00,
    "beta": 90.44,
    "gamma": 90.00
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.300,1.560],
    "number_observations": 1825471,
    "number_observations_unique": 135097,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.201
      },
      {
        "type": "R(meas)",
        "value": 0.209
      },
      {
        "type": "I/SigI",
        "value": 7.970
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 13.512
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.560],
      "number_observations": 123643,
      "number_observations_unique": 9774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.829
        },
        {
          "type": "R(meas)",
          "value": 1.905
        },
        {
          "type": "I/SigI",
          "value": 1.590
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 12.650
        },
        {
          "type": "CC(1/2)",
          "value": 0.733
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 134815,
      "number_observations_unique": 9642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.557
        },
        {
          "type": "R(meas)",
          "value": 1.615
        },
        {
          "type": "I/SigI",
          "value": 2.050
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 13.982
        },
        {
          "type": "CC(1/2)",
          "value": 0.811
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 130967,
      "number_observations_unique": 9426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.363
        },
        {
          "type": "R(meas)",
          "value": 1.414
        },
        {
          "type": "I/SigI",
          "value": 2.370
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 13.894
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 125730,
      "number_observations_unique": 9170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.135
        },
        {
          "type": "R(meas)",
          "value": 1.179
        },
        {
          "type": "I/SigI",
          "value": 2.780
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 13.711
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.740],
      "number_observations": 117211,
      "number_observations_unique": 8827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.957
        },
        {
          "type": "R(meas)",
          "value": 0.995
        },
        {
          "type": "I/SigI",
          "value": 3.280
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 13.279
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.800],
      "number_observations": 111826,
      "number_observations_unique": 8599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.754
        },
        {
          "type": "R(meas)",
          "value": 0.784
        },
        {
          "type": "I/SigI",
          "value": 3.990
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 13.005
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.860],
      "number_observations": 115481,
      "number_observations_unique": 8327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "R(meas)",
          "value": 0.616
        },
        {
          "type": "I/SigI",
          "value": 5.070
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 13.868
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.930],
      "number_observations": 112172,
      "number_observations_unique": 8021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "R(meas)",
          "value": 0.472
        },
        {
          "type": "I/SigI",
          "value": 6.310
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.985
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.010],
      "number_observations": 106003,
      "number_observations_unique": 7701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.400
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.765
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.100],
      "number_observations": 97335,
      "number_observations_unique": 7350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 8.490
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.243
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.210],
      "number_observations": 96598,
      "number_observations_unique": 7022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 9.550
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.756
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.330],
      "number_observations": 89334,
      "number_observations_unique": 6639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 10.570
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.456
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.470],
      "number_observations": 87491,
      "number_observations_unique": 6237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 12.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.028
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.640],
      "number_observations": 77207,
      "number_observations_unique": 5794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 12.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.325
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.850],
      "number_observations": 75007,
      "number_observations_unique": 5381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 15.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.939
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.120],
      "number_observations": 62594,
      "number_observations_unique": 4840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 17.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.933
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.490],
      "number_observations": 57038,
      "number_observations_unique": 4305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 19.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.249
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.030],
      "number_observations": 48453,
      "number_observations_unique": 3634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 22.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.333
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.980,4.930],
      "number_observations": 36107,
      "number_observations_unique": 2832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 21.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.750
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [38.300,6.980],
      "number_observations": 20459,
      "number_observations_unique": 1576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 24.820
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 12.982
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	38.300	38.300	1.640
High resolution limit [Å]	1.560	6.980	1.600
R(merge)	0.2010	0.0740	1.5570
R(meas)	0.2090	0.0770	1.6150
CC(1/2)	0.998	0.999	0.811
Completeness [%]	99.5	99.1	99.1
Multiplicity	13.5	13.0	14.0
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
38.300	-	6.980	0.0740	0.0770	0.999	99.1	13.0
6.980	-	4.930	0.0930	0.0970	0.999	100.0	12.8
4.930	-	4.030	0.0940	0.0980	0.998	99.9	13.3
4.030	-	3.490	0.1060	0.1100	0.997	100.0	13.2
3.490	-	3.120	0.1200	0.1250	0.997	100.0	12.9
3.120	-	2.850	0.1470	0.1530	0.995	100.0	13.9
2.850	-	2.640	0.1640	0.1710	0.995	100.0	13.3
2.640	-	2.470	0.1900	0.1970	0.992	100.0	14.0
2.470	-	2.330	0.2210	0.2300	0.993	99.8	13.5
2.330	-	2.210	0.2620	0.2720	0.991	99.9	13.8
2.210	-	2.100	0.2980	0.3100	0.989	99.9	13.2
2.100	-	2.010	0.3850	0.4000	0.982	99.8	13.8
2.010	-	1.930	0.4550	0.4720	0.981	99.7	14.0
1.930	-	1.860	0.5940	0.6160	0.970	99.6	13.9
1.860	-	1.800	0.7540	0.7840	0.944	99.5	13.0
1.800	-	1.740	0.9570	0.9950	0.924	99.3	13.3
1.740	-	1.690	1.1350	1.1790	0.890	99.3	13.7
1.690	-	1.640	1.3630	1.4140	0.864	99.2	13.9
1.640	-	1.600	1.5570	1.6150	0.811	99.1	14.0
1.600	-	1.560	1.8290	1.9050	0.733	97.4	12.7