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

Data quality metrics extracted from 6e6i.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": "82678b64587f23367f21bec67f078c44",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 180.645,
    "b": 195.099,
    "c": 179.917,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97896],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.140,2.400],
    "number_observations_unique": 122972,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "R(meas)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 7.840
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 3.380
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.470,2.400],
      "number_observations_unique": 13568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.694
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "I/SigI",
          "value": 1.510
        },
        {
          "type": "Completeness",
          "value": 74.700
        },
        {
          "type": "Redundancy",
          "value": 3.065
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.470],
      "number_observations_unique": 17032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.615
        },
        {
          "type": "R(meas)",
          "value": 0.740
        },
        {
          "type": "I/SigI",
          "value": 1.850
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.212
        },
        {
          "type": "CC(1/2)",
          "value": 0.739
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.530],
      "number_observations_unique": 17070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "R(meas)",
          "value": 0.592
        },
        {
          "type": "I/SigI",
          "value": 2.390
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.586
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.610],
      "number_observations_unique": 16602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.506
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.609
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.690],
      "number_observations_unique": 15999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 3.380
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.581
        },
        {
          "type": "CC(1/2)",
          "value": 0.901
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.780],
      "number_observations_unique": 15527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.363
        },
        {
          "type": "I/SigI",
          "value": 3.950
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.575
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.870],
      "number_observations_unique": 14998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 4.790
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.553
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.980],
      "number_observations_unique": 14432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 6.030
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.475
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.100],
      "number_observations_unique": 13696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 7.170
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.243
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.240],
      "number_observations_unique": 13040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 8.460
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.313
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.400],
      "number_observations_unique": 12738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 11.030
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.451
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.580],
      "number_observations_unique": 11923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 12.590
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.367
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.800],
      "number_observations_unique": 11244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 13.990
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.270
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.060],
      "number_observations_unique": 10402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 15.370
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.180
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.390],
      "number_observations_unique": 9341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 15.490
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.937
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.810],
      "number_observations_unique": 8711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 15.840
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.293
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.210,5.370],
      "number_observations_unique": 7724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 15.060
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.444
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.600,6.210],
      "number_observations_unique": 6542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 14.760
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.394
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [10.750,7.600],
      "number_observations_unique": 4944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 17.780
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.116
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [38.140,10.750],
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 19.250
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.581
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	38.140	38.140	2.530
High resolution limit [Å]	2.400	10.750	2.470
R(merge)	0.1080	0.0330	0.6150
R(meas)	0.1280	0.0380	0.7400
CC(1/2)	0.996	0.999	0.739
Completeness [%]	96.6	97.5	95.6
Multiplicity	3.4	3.6	3.2
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
38.140	-	10.750	0.0330	0.0380	0.999	97.5	3.6
10.750	-	7.600	0.0390	0.0470	0.998	96.6	3.1
7.600	-	6.210	0.0540	0.0640	0.997	99.3	3.4
6.210	-	5.370	0.0580	0.0690	0.997	99.5	3.4
5.370	-	4.810	0.0560	0.0670	0.997	98.8	3.3
4.810	-	4.390	0.0530	0.0640	0.997	96.0	2.9
4.390	-	4.060	0.0620	0.0740	0.995	98.8	3.2
4.060	-	3.800	0.0740	0.0880	0.995	99.0	3.3
3.800	-	3.580	0.0870	0.1030	0.993	99.0	3.4
3.580	-	3.400	0.1050	0.1250	0.990	99.5	3.5
3.400	-	3.240	0.1350	0.1600	0.985	97.8	3.3
3.240	-	3.100	0.1620	0.1930	0.976	97.6	3.2
3.100	-	2.980	0.2020	0.2380	0.967	99.1	3.5
2.980	-	2.870	0.2550	0.3010	0.952	98.7	3.6
2.870	-	2.780	0.3080	0.3630	0.928	98.9	3.6
2.780	-	2.690	0.3580	0.4230	0.901	98.7	3.6
2.690	-	2.610	0.4300	0.5060	0.851	99.1	3.6
2.610	-	2.530	0.5020	0.5920	0.810	99.2	3.6
2.530	-	2.470	0.6150	0.7400	0.739	95.6	3.2
2.470	-	2.400	0.6940	0.8360	0.668	74.7	4.1