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

Data quality metrics extracted from 6b79.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": "8cb93d2c0c9363209faa983f258a375f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 56.94,
    "b": 11.64,
    "c": 44.93,
    "alpha": 90.00,
    "beta": 127.32,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.730,1.800],
    "number_observations": 7194,
    "number_observations_unique": 2330,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.175
      },
      {
        "type": "R(meas)",
        "value": 0.211
      },
      {
        "type": "I/SigI",
        "value": 4.060
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 3.088
      },
      {
        "type": "CC(1/2)",
        "value": 0.981
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.800],
      "number_observations_unique": 129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.579
        },
        {
          "type": "R(meas)",
          "value": 1.979
        },
        {
          "type": "I/SigI",
          "value": 0.480
        },
        {
          "type": "Completeness",
          "value": 74.100
        },
        {
          "type": "Redundancy",
          "value": 2.403
        },
        {
          "type": "CC(1/2)",
          "value": 0.215
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.840],
      "number_observations_unique": 158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 1.090
        },
        {
          "type": "I/SigI",
          "value": 0.960
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 2.589
        },
        {
          "type": "CC(1/2)",
          "value": 0.463
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.890],
      "number_observations_unique": 179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.804
        },
        {
          "type": "R(meas)",
          "value": 0.986
        },
        {
          "type": "I/SigI",
          "value": 1.320
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.855
        },
        {
          "type": "CC(1/2)",
          "value": 0.586
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations_unique": 146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "R(meas)",
          "value": 0.727
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.158
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations_unique": 146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "R(meas)",
          "value": 0.678
        },
        {
          "type": "I/SigI",
          "value": 2.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.356
        },
        {
          "type": "CC(1/2)",
          "value": 0.605
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.070],
      "number_observations_unique": 145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "R(meas)",
          "value": 0.581
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.262
        },
        {
          "type": "CC(1/2)",
          "value": 0.742
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations_unique": 153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "R(meas)",
          "value": 0.488
        },
        {
          "type": "I/SigI",
          "value": 2.870
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.340
        },
        {
          "type": "CC(1/2)",
          "value": 0.842
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations_unique": 140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.352
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.221
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.320],
      "number_observations_unique": 135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 3.650
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.311
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.420],
      "number_observations_unique": 122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "R(meas)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 4.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.295
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.540],
      "number_observations_unique": 121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 3.920
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.240
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.680],
      "number_observations_unique": 126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 4.990
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.246
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.840],
      "number_observations_unique": 107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 6.380
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.280
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.040],
      "number_observations_unique": 99,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 7.560
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.040
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.280],
      "number_observations_unique": 102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 7.850
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.196
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.590],
      "number_observations_unique": 85,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 8.540
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.129
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [4.640,4.020],
      "number_observations_unique": 74,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 9.220
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.054
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.640],
      "number_observations_unique": 77,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 8.930
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [8.030,5.680],
      "number_observations_unique": 47,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 8.780
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.702
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [35.730,8.030],
      "number_observations_unique": 39,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 9.080
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.564
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	35.730	35.730	1.890
High resolution limit [Å]	1.800	8.030	1.840
R(merge)	0.1750	0.0680	0.8740
R(meas)	0.2110	0.0910	1.0900
CC(1/2)	0.981	0.982	0.463
Completeness [%]	96.6	95.1	94.0
Multiplicity	4.1	2.6	2.6
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
35.730	-	8.030	0.0680	0.0910	0.982	95.1	2.6
8.030	-	5.680	0.0860	0.1030	0.990	95.9	2.7
5.680	-	4.640	0.1260	0.1510	0.967	98.7	3.0
4.640	-	4.020	0.0910	0.1080	0.977	97.4	4.1
4.020	-	3.590	0.0990	0.1170	0.980	97.7	3.1
3.590	-	3.280	0.1210	0.1450	0.980	98.1	3.2
3.280	-	3.040	0.1040	0.1280	0.983	99.0	3.0
3.040	-	2.840	0.1290	0.1540	0.989	95.5	3.3
2.840	-	2.680	0.2050	0.2470	0.937	100.0	3.2
2.680	-	2.540	0.2640	0.3220	0.935	100.0	3.2
2.540	-	2.420	0.2360	0.2840	0.952	100.0	3.3
2.420	-	2.320	0.3030	0.3650	0.873	97.1	3.3
2.320	-	2.230	0.2910	0.3520	0.879	100.0	3.2
2.230	-	2.150	0.4080	0.4880	0.842	99.4	3.3
2.150	-	2.070	0.4820	0.5810	0.742	99.3	3.3
2.070	-	2.010	0.5680	0.6780	0.605	100.0	3.4
2.010	-	1.950	0.6000	0.7270	0.707	98.6	3.2
1.950	-	1.890	0.8040	0.9860	0.586	98.9	2.9
1.890	-	1.840	0.8740	1.0900	0.463	94.0	2.6
1.840	-	1.800	1.5790	1.9790	0.215	74.1	2.4