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

Data quality metrics extracted from 6d6j.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": "2c60e6d9386b72be3a34ab7534663652",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.51,
    "b": 56.48,
    "c": 83.30,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.748,1.350],
    "number_observations": 949324,
    "number_observations_unique": 57465,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.025
      },
      {
        "type": "R(meas)",
        "value": 0.026
      },
      {
        "type": "I/SigI",
        "value": 68.780
      },
      {
        "type": "Completeness",
        "value": 98.700
      },
      {
        "type": "Redundancy",
        "value": 16.520
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.390,1.350],
      "number_observations_unique": 3640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 8.520
        },
        {
          "type": "Completeness",
          "value": 85.600
        },
        {
          "type": "Redundancy",
          "value": 3.768
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.390],
      "number_observations_unique": 4050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 15.140
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 8.806
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.420],
      "number_observations_unique": 4013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 19.320
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 9.725
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.460],
      "number_observations_unique": 3866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 24.710
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 11.181
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.510],
      "number_observations_unique": 3801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 33.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.341
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.560],
      "number_observations_unique": 3715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 40.150
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 15.309
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.610],
      "number_observations_unique": 3539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 45.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.199
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.670],
      "number_observations_unique": 3427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 51.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.945
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.740],
      "number_observations_unique": 3292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 60.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.729
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.820],
      "number_observations_unique": 3153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 73.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.639
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.910],
      "number_observations_unique": 3014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 84.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.403
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.010],
      "number_observations_unique": 2860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 97.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.179
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.130],
      "number_observations_unique": 2662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 110.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.717
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.280],
      "number_observations_unique": 2517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 117.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.103
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.460],
      "number_observations_unique": 2318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 123.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.435
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.700],
      "number_observations_unique": 2110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 134.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.945
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.020],
      "number_observations_unique": 1878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 149.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.852
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.490],
      "number_observations_unique": 1595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 168.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.278
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [6.040,4.270],
      "number_observations_unique": 1270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 196.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 33.961
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [46.748,6.040],
      "number_observations_unique": 745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 199.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.187
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.748	46.748	1.420
High resolution limit [Å]	1.350	6.040	1.390
R(merge)	0.0250	0.0210	0.1260
R(meas)	0.0260	0.0210	0.1340
CC(1/2)	1.000	0.999	0.993
Completeness [%]	98.7	100.0	98.3
Multiplicity	16.5	36.2	8.8
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
46.748	-	6.040	0.0210	0.0210	0.999	100.0	36.2
6.040	-	4.270	0.0190	0.0190	1.000	100.0	34.0
4.270	-	3.490	0.0190	0.0190	1.000	100.0	25.3
3.490	-	3.020	0.0200	0.0200	1.000	100.0	22.9
3.020	-	2.700	0.0210	0.0210	1.000	100.0	21.9
2.700	-	2.460	0.0230	0.0230	1.000	100.0	21.4
2.460	-	2.280	0.0230	0.0240	1.000	100.0	21.1
2.280	-	2.130	0.0250	0.0260	1.000	100.0	20.7
2.130	-	2.010	0.0280	0.0290	1.000	100.0	20.2
2.010	-	1.910	0.0310	0.0320	1.000	100.0	19.4
1.910	-	1.820	0.0360	0.0370	1.000	100.0	18.6
1.820	-	1.740	0.0430	0.0440	1.000	100.0	17.7
1.740	-	1.670	0.0490	0.0510	0.999	100.0	16.9
1.670	-	1.610	0.0540	0.0560	0.999	100.0	16.2
1.610	-	1.560	0.0610	0.0640	0.999	99.9	15.3
1.560	-	1.510	0.0730	0.0760	0.999	99.9	14.3
1.510	-	1.460	0.0870	0.0910	0.997	99.4	11.2
1.460	-	1.420	0.1060	0.1120	0.995	99.0	9.7
1.420	-	1.390	0.1260	0.1340	0.993	98.3	8.8
1.390	-	1.350	0.1310	0.1500	0.983	85.6	3.8