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

Data quality metrics extracted from 6rxj.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": "05d453e600c00c9dbbd3428484faff46",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 131.10,
    "b": 131.26,
    "c": 58.54,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.379,1.600],
    "number_observations": 868617,
    "number_observations_unique": 66812,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 18.830
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.001
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 63756,
      "number_observations_unique": 4841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.618
        },
        {
          "type": "R(meas)",
          "value": 1.682
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 13.170
        },
        {
          "type": "CC(1/2)",
          "value": 0.644
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 60027,
      "number_observations_unique": 4792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.427
        },
        {
          "type": "R(meas)",
          "value": 1.488
        },
        {
          "type": "I/SigI",
          "value": 1.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.527
        },
        {
          "type": "CC(1/2)",
          "value": 0.684
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 57774,
      "number_observations_unique": 4602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.103
        },
        {
          "type": "R(meas)",
          "value": 1.149
        },
        {
          "type": "I/SigI",
          "value": 2.490
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.554
        },
        {
          "type": "CC(1/2)",
          "value": 0.776
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 61772,
      "number_observations_unique": 4509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.832
        },
        {
          "type": "R(meas)",
          "value": 0.864
        },
        {
          "type": "I/SigI",
          "value": 3.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 58892,
      "number_observations_unique": 4370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "R(meas)",
          "value": 0.617
        },
        {
          "type": "I/SigI",
          "value": 5.070
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.476
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "number_observations": 56913,
      "number_observations_unique": 4227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "I/SigI",
          "value": 7.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.464
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.910],
      "number_observations": 54962,
      "number_observations_unique": 4106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 9.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.386
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.980],
      "number_observations": 52053,
      "number_observations_unique": 3935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 12.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.228
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 47117,
      "number_observations_unique": 3812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 14.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.360
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "number_observations": 49137,
      "number_observations_unique": 3623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 19.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.563
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "number_observations": 48126,
      "number_observations_unique": 3441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 23.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.986
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "number_observations": 44724,
      "number_observations_unique": 3268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 27.620
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.685
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.530],
      "number_observations": 41181,
      "number_observations_unique": 3071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 31.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.410
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.700],
      "number_observations": 36126,
      "number_observations_unique": 2896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 35.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.474
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "number_observations": 30457,
      "number_observations_unique": 2658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 40.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.459
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "number_observations": 31121,
      "number_observations_unique": 2405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 49.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.940
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "number_observations": 26853,
      "number_observations_unique": 2145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 54.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.519
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "number_observations": 21685,
      "number_observations_unique": 1821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 55.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.908
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "number_observations": 15844,
      "number_observations_unique": 1451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 51.950
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.919
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [46.379,7.160],
      "number_observations": 10097,
      "number_observations_unique": 839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 57.820
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 12.035
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.379	46.379	1.690
High resolution limit [Å]	1.600	7.160	1.640
R(merge)	0.0680	0.0330	1.4270
R(meas)	0.0700	0.0350	1.4880
CC(1/2)	0.999	0.999	0.684
Completeness [%]	99.9	99.5	99.7
Multiplicity	13.0	12.0	12.5
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
46.379	-	7.160	0.0330	0.0350	0.999	99.5	12.0
7.160	-	5.060	0.0390	0.0400	0.999	99.8	10.9
5.060	-	4.130	0.0370	0.0390	0.999	100.0	11.9
4.130	-	3.580	0.0390	0.0410	0.999	100.0	12.5
3.580	-	3.200	0.0450	0.0470	0.999	100.0	12.9
3.200	-	2.920	0.0540	0.0560	0.999	100.0	11.5
2.920	-	2.700	0.0680	0.0710	0.998	100.0	12.5
2.700	-	2.530	0.0780	0.0810	0.998	100.0	13.4
2.530	-	2.390	0.0940	0.0980	0.998	100.0	13.7
2.390	-	2.260	0.1150	0.1190	0.998	100.0	14.0
2.260	-	2.160	0.1390	0.1440	0.996	100.0	13.6
2.160	-	2.070	0.1850	0.1930	0.993	100.0	12.4
2.070	-	1.980	0.2280	0.2380	0.992	100.0	13.2
1.980	-	1.910	0.3100	0.3220	0.987	100.0	13.4
1.910	-	1.850	0.4290	0.4450	0.976	100.0	13.5
1.850	-	1.790	0.5940	0.6170	0.949	99.9	13.5
1.790	-	1.740	0.8320	0.8640	0.898	99.9	13.7
1.740	-	1.690	1.1030	1.1490	0.776	99.8	12.6
1.690	-	1.640	1.4270	1.4880	0.684	99.7	12.5
1.640	-	1.600	1.6180	1.6820	0.644	99.5	13.2