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

Data quality metrics extracted from 6odg.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": "9bafe229acbdc0ebe4756adbe8b1edc1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 4.71,
    "b": 37.50,
    "c": 21.11,
    "alpha": 90.00,
    "beta": 92.95,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [18.750,1.000],
    "number_observations": 26400,
    "number_observations_unique": 3392,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.319
      },
      {
        "type": "R(meas)",
        "value": 0.337
      },
      {
        "type": "I/SigI",
        "value": 3.570
      },
      {
        "type": "Completeness",
        "value": 85.200
      },
      {
        "type": "Redundancy",
        "value": 7.783
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.030,1.000],
      "number_observations_unique": 186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.754
        },
        {
          "type": "R(meas)",
          "value": 0.831
        },
        {
          "type": "I/SigI",
          "value": 1.120
        },
        {
          "type": "Completeness",
          "value": 64.800
        },
        {
          "type": "Redundancy",
          "value": 5.011
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [1.050,1.030],
      "number_observations_unique": 215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.656
        },
        {
          "type": "R(meas)",
          "value": 0.725
        },
        {
          "type": "I/SigI",
          "value": 1.640
        },
        {
          "type": "Completeness",
          "value": 75.700
        },
        {
          "type": "Redundancy",
          "value": 5.219
        },
        {
          "type": "CC(1/2)",
          "value": 0.700
        }
      ]
    },
    {
      "resolution_limits": [1.080,1.050],
      "number_observations_unique": 206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.676
        },
        {
          "type": "R(meas)",
          "value": 0.741
        },
        {
          "type": "I/SigI",
          "value": 1.740
        },
        {
          "type": "Completeness",
          "value": 74.900
        },
        {
          "type": "Redundancy",
          "value": 5.592
        },
        {
          "type": "CC(1/2)",
          "value": 0.693
        }
      ]
    },
    {
      "resolution_limits": [1.120,1.080],
      "number_observations_unique": 246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.617
        },
        {
          "type": "R(meas)",
          "value": 0.669
        },
        {
          "type": "I/SigI",
          "value": 2.010
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 6.163
        },
        {
          "type": "CC(1/2)",
          "value": 0.794
        }
      ]
    },
    {
      "resolution_limits": [1.160,1.120],
      "number_observations_unique": 257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "R(meas)",
          "value": 0.758
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 7.412
        },
        {
          "type": "CC(1/2)",
          "value": 0.726
        }
      ]
    },
    {
      "resolution_limits": [1.200,1.160],
      "number_observations_unique": 234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.678
        },
        {
          "type": "R(meas)",
          "value": 0.714
        },
        {
          "type": "I/SigI",
          "value": 2.250
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 9.124
        },
        {
          "type": "CC(1/2)",
          "value": 0.824
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.200],
      "number_observations_unique": 201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.593
        },
        {
          "type": "R(meas)",
          "value": 0.631
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 88.200
        },
        {
          "type": "Redundancy",
          "value": 7.836
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.240],
      "number_observations_unique": 189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "R(meas)",
          "value": 0.528
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 8.339
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.290],
      "number_observations_unique": 202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "R(meas)",
          "value": 0.601
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 8.317
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.350],
      "number_observations_unique": 193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.526
        },
        {
          "type": "R(meas)",
          "value": 0.558
        },
        {
          "type": "I/SigI",
          "value": 2.770
        },
        {
          "type": "Completeness",
          "value": 87.700
        },
        {
          "type": "Redundancy",
          "value": 8.497
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.410],
      "number_observations_unique": 201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "R(meas)",
          "value": 0.491
        },
        {
          "type": "I/SigI",
          "value": 4.060
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "Redundancy",
          "value": 9.662
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.490],
      "number_observations_unique": 194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.380
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 10.098
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.580],
      "number_observations_unique": 137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 4.080
        },
        {
          "type": "Completeness",
          "value": 87.300
        },
        {
          "type": "Redundancy",
          "value": 7.650
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.690],
      "number_observations_unique": 144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "R(meas)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 5.480
        },
        {
          "type": "Completeness",
          "value": 87.300
        },
        {
          "type": "Redundancy",
          "value": 8.083
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.830],
      "number_observations_unique": 142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 6.470
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 8.648
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.000],
      "number_observations_unique": 140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 7.200
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 8.843
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.240],
      "number_observations_unique": 109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.444
        },
        {
          "type": "I/SigI",
          "value": 7.110
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 8.927
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.580],
      "number_observations_unique": 85,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 7.030
        },
        {
          "type": "Completeness",
          "value": 87.600
        },
        {
          "type": "Redundancy",
          "value": 7.294
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.470,3.160],
      "number_observations_unique": 84,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 9.210
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 9.298
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [18.750,4.470],
      "number_observations_unique": 27,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 8.180
        },
        {
          "type": "Completeness",
          "value": 65.900
        },
        {
          "type": "Redundancy",
          "value": 7.926
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	18.750	18.750	1.050
High resolution limit [Å]	1.000	4.470	1.030
R(merge)	0.3190	0.2230	0.6560
R(meas)	0.3370	0.2320	0.7250
CC(1/2)	0.985	0.989	0.700
Completeness [%]	85.2	65.9	75.7
Multiplicity	7.8	7.9	5.2
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
18.750	-	4.470	0.2230	0.2320	0.989	65.9	7.9
4.470	-	3.160	0.2240	0.2380	0.983	87.5	9.3
3.160	-	2.580	0.2130	0.2270	0.997	87.6	7.3
2.580	-	2.240	0.4240	0.4440	0.973	88.6	8.9
2.240	-	2.000	0.2840	0.3010	0.959	90.9	8.8
2.000	-	1.830	0.3520	0.3750	0.917	88.8	8.6
1.830	-	1.690	0.3390	0.3610	0.923	87.3	9.1
1.690	-	1.580	0.3930	0.4180	0.939	87.3	7.7
1.580	-	1.490	0.3800	0.3960	0.973	90.7	11.1
1.490	-	1.410	0.4680	0.4910	0.873	91.8	9.7
1.410	-	1.350	0.5260	0.5580	0.959	87.7	8.5
1.350	-	1.290	0.5670	0.6010	0.829	90.6	8.3
1.290	-	1.240	0.4980	0.5280	0.871	88.7	8.3
1.240	-	1.200	0.5930	0.6310	0.852	88.2	7.8
1.200	-	1.160	0.6780	0.7140	0.824	90.3	9.1
1.160	-	1.120	0.7110	0.7580	0.726	89.9	7.4
1.120	-	1.080	0.6170	0.6690	0.794	87.5	6.2
1.080	-	1.050	0.6760	0.7410	0.693	74.9	5.6
1.050	-	1.030	0.6560	0.7250	0.700	75.7	5.2
1.030	-	1.000	0.7540	0.8310	0.851	64.8	5.0