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

Data quality metrics extracted from 5os6.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": "c67d7d3abfac2d3bc4d992912e543149",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 81.72,
    "b": 81.72,
    "c": 174.29,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70.772,2.200],
    "number_observations": 341383,
    "number_observations_unique": 33117,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "R(meas)",
        "value": 0.140
      },
      {
        "type": "I/SigI",
        "value": 10.850
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 10.308
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.200],
      "number_observations_unique": 2453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.943
        },
        {
          "type": "R(meas)",
          "value": 3.090
        },
        {
          "type": "I/SigI",
          "value": 0.890
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.724
        },
        {
          "type": "CC(1/2)",
          "value": 0.450
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.260],
      "number_observations_unique": 2393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.989
        },
        {
          "type": "R(meas)",
          "value": 2.089
        },
        {
          "type": "I/SigI",
          "value": 1.330
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.680
        },
        {
          "type": "CC(1/2)",
          "value": 0.576
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 2309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.811
        },
        {
          "type": "R(meas)",
          "value": 1.903
        },
        {
          "type": "I/SigI",
          "value": 1.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.658
        },
        {
          "type": "CC(1/2)",
          "value": 0.662
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.390],
      "number_observations_unique": 2248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.386
        },
        {
          "type": "R(meas)",
          "value": 1.456
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.631
        },
        {
          "type": "CC(1/2)",
          "value": 0.759
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations_unique": 2190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.169
        },
        {
          "type": "R(meas)",
          "value": 1.228
        },
        {
          "type": "I/SigI",
          "value": 2.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.538
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.540],
      "number_observations_unique": 2125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.908
        },
        {
          "type": "R(meas)",
          "value": 0.955
        },
        {
          "type": "I/SigI",
          "value": 3.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.415
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.630],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.778
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.820
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.730],
      "number_observations_unique": 1942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.528
        },
        {
          "type": "R(meas)",
          "value": 0.558
        },
        {
          "type": "I/SigI",
          "value": 4.980
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.423
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.840],
      "number_observations_unique": 1876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 7.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.945
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.970],
      "number_observations_unique": 1810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "I/SigI",
          "value": 8.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.874
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.110],
      "number_observations_unique": 1724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 11.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.610
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.280],
      "number_observations_unique": 1595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 16.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.349
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.480],
      "number_observations_unique": 1536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 19.920
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.028
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.720],
      "number_observations_unique": 1411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 22.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.001
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.020],
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 29.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.468
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.400],
      "number_observations_unique": 1170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 32.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.217
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.920],
      "number_observations_unique": 1050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 32.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.248
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.960,5.680],
      "number_observations_unique": 881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 31.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.891
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [9.840,6.960],
      "number_observations_unique": 679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 35.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.499
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [70.772,9.840],
      "number_observations_unique": 388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 40.740
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 10.822
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	70.772	70.772	2.320
High resolution limit [Å]	2.200	9.840	2.260
R(merge)	0.1330	0.0440	1.9890
R(meas)	0.1400	0.0460	2.0890
CC(1/2)	0.999	0.999	0.576
Completeness [%]	99.9	99.2	99.8
Multiplicity	10.3	10.8	10.7
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
70.772	-	9.840	0.0440	0.0460	0.999	99.2	10.8
9.840	-	6.960	0.0510	0.0540	0.999	99.7	9.5
6.960	-	5.680	0.0570	0.0600	0.998	100.0	9.9
5.680	-	4.920	0.0590	0.0620	0.998	100.0	10.2
4.920	-	4.400	0.0580	0.0610	0.998	100.0	10.2
4.400	-	4.020	0.0630	0.0670	0.998	100.0	9.5
4.020	-	3.720	0.0830	0.0880	0.997	100.0	9.0
3.720	-	3.480	0.1060	0.1120	0.997	99.8	10.0
3.480	-	3.280	0.1400	0.1480	0.994	99.9	10.3
3.280	-	3.110	0.2120	0.2220	0.989	100.0	10.6
3.110	-	2.970	0.3030	0.3180	0.980	100.0	10.9
2.970	-	2.840	0.3670	0.3850	0.970	99.9	10.9
2.840	-	2.730	0.5280	0.5580	0.943	99.9	9.4
2.730	-	2.630	0.7370	0.7780	0.915	100.0	9.8
2.630	-	2.540	0.9080	0.9550	0.885	100.0	10.4
2.540	-	2.460	1.1690	1.2280	0.813	100.0	10.5
2.460	-	2.390	1.3860	1.4560	0.759	99.9	10.6
2.390	-	2.320	1.8110	1.9030	0.662	100.0	10.7
2.320	-	2.260	1.9890	2.0890	0.576	99.8	10.7
2.260	-	2.200	2.9430	3.0900	0.450	99.9	10.7