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

Data quality metrics extracted from 6okh.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": "3a0eb4b250a34762d96b44988a80ddcf",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 74.88,
    "b": 101.12,
    "c": 108.66,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.841,1.850],
    "number_observations_unique": 35536,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "R(meas)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 37.340
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 10.802
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations_unique": 2591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "R(meas)",
          "value": 0.613
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.024
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 2532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.446
        },
        {
          "type": "I/SigI",
          "value": 4.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.314
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations_unique": 2455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 6.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.565
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations_unique": 2388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "R(meas)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 8.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.356
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations_unique": 2335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 11.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.511
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 16.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.255
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations_unique": 2158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 18.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.937
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations_unique": 2099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 22.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.711
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.390],
      "number_observations_unique": 2023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 26.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.737
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations_unique": 1936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 32.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.573
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations_unique": 1820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 37.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.523
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.760],
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 45.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.636
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.930],
      "number_observations_unique": 1645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 59.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.616
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.130],
      "number_observations_unique": 1529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 71.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.380],
      "number_observations_unique": 1418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 88.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.583
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.700],
      "number_observations_unique": 1278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 107.070
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 14.481
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.140],
      "number_observations_unique": 1144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 123.680
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.317
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [5.850,4.780],
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 110.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.279
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [8.270,5.850],
      "number_observations_unique": 777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 104.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.857
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [45.841,8.270],
      "number_observations_unique": 445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 129.030
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 12.211
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	45.841	45.841	1.950
High resolution limit [Å]	1.850	8.270	1.900
R(merge)	0.0430	0.0180	0.4090
R(meas)	0.0450	0.0190	0.4460
CC(1/2)	1.000	1.000	0.948
Completeness [%]	100.0	98.7	100.0
Multiplicity	10.8	12.2	6.3
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
45.841	-	8.270	0.0180	0.0190	1.000	98.7	12.2
8.270	-	5.850	0.0220	0.0230	1.000	99.9	13.9
5.850	-	4.780	0.0200	0.0200	1.000	100.0	14.3
4.780	-	4.140	0.0190	0.0190	1.000	99.9	14.3
4.140	-	3.700	0.0210	0.0220	1.000	99.8	14.5
3.700	-	3.380	0.0260	0.0270	1.000	100.0	14.6
3.380	-	3.130	0.0330	0.0340	1.000	100.0	14.6
3.130	-	2.930	0.0430	0.0440	1.000	100.0	14.6
2.930	-	2.760	0.0580	0.0600	0.999	100.0	14.6
2.760	-	2.620	0.0750	0.0780	0.999	100.0	14.5
2.620	-	2.490	0.0870	0.0900	0.998	100.0	13.6
2.490	-	2.390	0.1000	0.1050	0.997	100.0	11.7
2.390	-	2.290	0.1100	0.1150	0.996	100.0	10.7
2.290	-	2.210	0.1320	0.1390	0.994	100.0	9.9
2.210	-	2.140	0.1480	0.1560	0.992	100.0	9.3
2.140	-	2.070	0.1940	0.2070	0.985	100.0	8.5
2.070	-	2.010	0.2440	0.2630	0.973	100.0	7.4
2.010	-	1.950	0.3030	0.3290	0.959	100.0	6.6
1.950	-	1.900	0.4090	0.4460	0.948	100.0	6.3
1.900	-	1.850	0.5590	0.6130	0.902	100.0	6.0