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

Data quality metrics extracted from 5sbe.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": "39e7a7ee2580cd5bb322056af028e13f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 105.118,
    "b": 158.404,
    "c": 181.377,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00003],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.060,2.750],
    "number_observations": 1072044,
    "number_observations_unique": 79317,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.346
      },
      {
        "type": "R(meas)",
        "value": 0.360
      },
      {
        "type": "I/SigI",
        "value": 9.810
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.516
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.820,2.750],
      "number_observations": 77423,
      "number_observations_unique": 5775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.106
        },
        {
          "type": "R(meas)",
          "value": 3.229
        },
        {
          "type": "I/SigI",
          "value": 0.910
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.407
        },
        {
          "type": "CC(1/2)",
          "value": 0.337
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.820],
      "number_observations": 71254,
      "number_observations_unique": 5654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.488
        },
        {
          "type": "R(meas)",
          "value": 2.594
        },
        {
          "type": "I/SigI",
          "value": 1.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.602
        },
        {
          "type": "CC(1/2)",
          "value": 0.434
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.900],
      "number_observations": 71845,
      "number_observations_unique": 5508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.141
        },
        {
          "type": "R(meas)",
          "value": 2.228
        },
        {
          "type": "I/SigI",
          "value": 1.430
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.044
        },
        {
          "type": "CC(1/2)",
          "value": 0.508
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.980],
      "number_observations": 75113,
      "number_observations_unique": 5352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.690
        },
        {
          "type": "R(meas)",
          "value": 1.753
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.035
        },
        {
          "type": "CC(1/2)",
          "value": 0.662
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.070],
      "number_observations": 71451,
      "number_observations_unique": 5194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.377
        },
        {
          "type": "R(meas)",
          "value": 1.430
        },
        {
          "type": "I/SigI",
          "value": 2.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.756
        },
        {
          "type": "CC(1/2)",
          "value": 0.740
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.180],
      "number_observations": 67132,
      "number_observations_unique": 5014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.147
        },
        {
          "type": "R(meas)",
          "value": 1.192
        },
        {
          "type": "I/SigI",
          "value": 3.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.389
        },
        {
          "type": "CC(1/2)",
          "value": 0.797
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.290],
      "number_observations": 60979,
      "number_observations_unique": 4830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.935
        },
        {
          "type": "R(meas)",
          "value": 0.974
        },
        {
          "type": "I/SigI",
          "value": 3.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.625
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.410],
      "number_observations": 65855,
      "number_observations_unique": 4699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "R(meas)",
          "value": 0.741
        },
        {
          "type": "I/SigI",
          "value": 5.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.015
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.550],
      "number_observations": 63494,
      "number_observations_unique": 4483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.554
        },
        {
          "type": "R(meas)",
          "value": 0.574
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.163
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.710],
      "number_observations": 60995,
      "number_observations_unique": 4306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.425
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.165
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.890],
      "number_observations": 57307,
      "number_observations_unique": 4077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "I/SigI",
          "value": 11.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.056
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.350,4.100],
      "number_observations": 53483,
      "number_observations_unique": 3876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 15.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.799
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.350],
      "number_observations": 49981,
      "number_observations_unique": 3665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 19.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.637
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.020,4.650],
      "number_observations": 44984,
      "number_observations_unique": 3419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 20.470
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.157
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.500,5.020],
      "number_observations": 38781,
      "number_observations_unique": 3162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 18.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.265
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.150,5.500],
      "number_observations": 39317,
      "number_observations_unique": 2864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 18.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.728
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [7.100,6.150],
      "number_observations": 32711,
      "number_observations_unique": 2548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 20.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.838
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [8.700,7.100],
      "number_observations": 29704,
      "number_observations_unique": 2174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 32.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.663
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [12.300,8.700],
      "number_observations": 23862,
      "number_observations_unique": 1713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 45.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.930
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [48.060,12.300],
      "number_observations": 11860,
      "number_observations_unique": 988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 44.720
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 12.004
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.060	48.060	2.900
High resolution limit [Å]	2.750	12.300	2.820
R(merge)	0.3460	0.0460	2.4880
R(meas)	0.3600	0.0490	2.5940
CC(1/2)	0.993	0.999	0.434
Completeness [%]	99.9	97.6	100.0
Multiplicity	13.5	12.0	12.6
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
48.060	-	12.300	0.0460	0.0490	0.999	97.6	12.0
12.300	-	8.700	0.0510	0.0530	0.999	100.0	13.9
8.700	-	7.100	0.0820	0.0850	0.998	100.0	13.7
7.100	-	6.150	0.1450	0.1510	0.995	100.0	12.8
6.150	-	5.500	0.1750	0.1820	0.994	100.0	13.7
5.500	-	5.020	0.1700	0.1770	0.993	100.0	12.3
5.020	-	4.650	0.1470	0.1530	0.995	100.0	13.2
4.650	-	4.350	0.1590	0.1650	0.996	100.0	13.6
4.350	-	4.100	0.2310	0.2400	0.990	100.0	13.8
4.100	-	3.890	0.3130	0.3240	0.986	100.0	15.1
3.890	-	3.710	0.4090	0.4250	0.973	100.0	14.2
3.710	-	3.550	0.5540	0.5740	0.943	99.9	14.2
3.550	-	3.410	0.7150	0.7410	0.919	100.0	14.0
3.410	-	3.290	0.9350	0.9740	0.839	100.0	12.6
3.290	-	3.180	1.1470	1.1920	0.797	100.0	13.4
3.180	-	3.070	1.3770	1.4300	0.740	100.0	13.8
3.070	-	2.980	1.6900	1.7530	0.662	100.0	14.0
2.980	-	2.900	2.1410	2.2280	0.508	99.9	13.0
2.900	-	2.820	2.4880	2.5940	0.434	100.0	12.6
2.820	-	2.750	3.1060	3.2290	0.337	100.0	13.4