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

Data quality metrics extracted from 6gbs.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": "5ebe13a7429a304d4a5573421254f5bb",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.595,
    "b": 69.719,
    "c": 70.947,
    "alpha": 104.48,
    "beta": 101.39,
    "gamma": 111.61
  },
  "wavelengths": [1.00040],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.503,1.946],
    "number_observations_unique": 115497,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "R(meas)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 9.820
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 3.428
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations_unique": 4454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.705
        },
        {
          "type": "R(meas)",
          "value": 0.834
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 3.545
        },
        {
          "type": "CC(1/2)",
          "value": 0.746
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations_unique": 4299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "R(meas)",
          "value": 0.677
        },
        {
          "type": "I/SigI",
          "value": 2.640
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.515
        },
        {
          "type": "CC(1/2)",
          "value": 0.803
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations_unique": 4214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "R(meas)",
          "value": 0.576
        },
        {
          "type": "I/SigI",
          "value": 3.110
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 3.429
        },
        {
          "type": "CC(1/2)",
          "value": 0.841
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations_unique": 4104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "R(meas)",
          "value": 0.484
        },
        {
          "type": "I/SigI",
          "value": 3.710
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 3.294
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations_unique": 3957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.403
        },
        {
          "type": "I/SigI",
          "value": 4.250
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.229
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations_unique": 3870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 5.510
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.517
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations_unique": 3752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 6.370
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.486
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations_unique": 3632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 7.120
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.445
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations_unique": 3460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 8.180
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.358
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations_unique": 3319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 9.640
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.271
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations_unique": 3180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 12.070
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.619
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations_unique": 3003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 14.240
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.581
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations_unique": 2789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 15.780
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.497
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations_unique": 2598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 17.710
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.213
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations_unique": 2379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.540
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 3.532
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations_unique": 2125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 23.090
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.469
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.030,4.360],
      "number_observations_unique": 1874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 23.340
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 3.252
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.030],
      "number_observations_unique": 1562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 22.830
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.380
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations_unique": 1222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 23.710
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 3.412
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [48.503,8.720],
      "number_observations_unique": 596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 26.570
        },
        {
          "type": "Completeness",
          "value": 85.800
        },
        {
          "type": "Redundancy",
          "value": 3.351
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.503	48.503	2.060
High resolution limit [Å]	1.946	8.720	2.000
R(merge)	0.0860	0.0380	0.5710
R(meas)	0.1020	0.0450	0.6770
CC(1/2)	0.996	0.996	0.803
Completeness [%]	96.3	85.8	95.5
Multiplicity	3.4	3.4	3.5
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
48.503	-	8.720	0.0380	0.0450	0.996	85.8	3.4
8.720	-	6.170	0.0430	0.0520	0.993	94.1	3.4
6.170	-	5.030	0.0440	0.0530	0.995	94.8	3.4
5.030	-	4.360	0.0440	0.0530	0.996	94.6	3.3
4.360	-	3.900	0.0450	0.0530	0.995	95.5	3.5
3.900	-	3.560	0.0490	0.0590	0.995	95.9	3.5
3.560	-	3.300	0.0570	0.0700	0.993	96.9	3.2
3.300	-	3.080	0.0710	0.0840	0.992	97.4	3.5
3.080	-	2.910	0.0860	0.1020	0.989	98.0	3.6
2.910	-	2.760	0.1080	0.1270	0.986	97.9	3.6
2.760	-	2.630	0.1290	0.1560	0.980	97.4	3.3
2.630	-	2.520	0.1640	0.1960	0.968	97.3	3.4
2.520	-	2.420	0.1960	0.2340	0.962	97.2	3.4
2.420	-	2.330	0.2260	0.2680	0.957	96.6	3.5
2.330	-	2.250	0.2700	0.3210	0.939	96.1	3.5
2.250	-	2.180	0.3330	0.4030	0.904	96.5	3.2
2.180	-	2.120	0.4020	0.4840	0.872	95.8	3.3
2.120	-	2.060	0.4830	0.5760	0.841	96.0	3.4
2.060	-	2.000	0.5710	0.6770	0.803	95.5	3.5
2.000	-	1.950	0.7050	0.8340	0.746	95.8	3.5