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

Data quality metrics extracted from 6cuq.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": "d85c838502158f631b33ba53284e721e",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 77.61,
    "b": 100.06,
    "c": 98.40,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.376,2.450],
    "number_observations_unique": 14405,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "R(meas)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 32.960
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.349
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.510,2.450],
      "number_observations_unique": 1048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "R(meas)",
          "value": 0.587
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.498
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.510],
      "number_observations_unique": 1015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "R(meas)",
          "value": 0.431
        },
        {
          "type": "I/SigI",
          "value": 5.480
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.515
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.580],
      "number_observations_unique": 999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 7.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.487
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.660],
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.270
        },
        {
          "type": "I/SigI",
          "value": 8.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.543
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.740],
      "number_observations_unique": 939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 10.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.435
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.830],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 14.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.494
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.930],
      "number_observations_unique": 878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 18.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.433
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.040],
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 26.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.441
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.160],
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 32.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.396
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.300],
      "number_observations_unique": 788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 38.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.401
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.460],
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 49.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.397
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.650],
      "number_observations_unique": 703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 53.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.368
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.870],
      "number_observations_unique": 668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 60.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.286
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.140],
      "number_observations_unique": 628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 65.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.234
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.470],
      "number_observations_unique": 573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 68.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.206
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [5.480,4.900],
      "number_observations_unique": 521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 70.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.196
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [6.330,5.480],
      "number_observations_unique": 475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 70.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.074
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.330],
      "number_observations_unique": 401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 72.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.968
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [10.960,7.750],
      "number_observations_unique": 315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 73.890
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.603
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [38.376,10.960],
      "number_observations_unique": 183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 70.090
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 5.475
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	38.376	38.376	2.580
High resolution limit [Å]	2.450	10.960	2.510
R(merge)	0.0320	0.0230	0.4010
R(meas)	0.0350	0.0260	0.4310
CC(1/2)	1.000	0.999	0.980
Completeness [%]	99.9	94.8	99.7
Multiplicity	7.3	5.5	7.5
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
38.376	-	10.960	0.0230	0.0260	0.999	94.8	5.5
10.960	-	7.750	0.0200	0.0220	1.000	99.7	6.6
7.750	-	6.330	0.0210	0.0220	1.000	99.8	7.0
6.330	-	5.480	0.0220	0.0240	1.000	100.0	8.1
5.480	-	4.900	0.0230	0.0250	1.000	100.0	7.2
4.900	-	4.470	0.0230	0.0250	1.000	100.0	7.2
4.470	-	4.140	0.0240	0.0250	1.000	100.0	7.2
4.140	-	3.870	0.0260	0.0280	0.999	100.0	7.3
3.870	-	3.650	0.0280	0.0310	0.999	100.0	7.4
3.650	-	3.460	0.0310	0.0330	1.000	100.0	7.4
3.460	-	3.300	0.0420	0.0450	0.999	100.0	7.4
3.300	-	3.160	0.0520	0.0560	0.999	100.0	7.4
3.160	-	3.040	0.0650	0.0700	0.999	100.0	7.4
3.040	-	2.930	0.0990	0.1060	0.997	99.9	7.4
2.930	-	2.830	0.1330	0.1430	0.996	100.0	7.5
2.830	-	2.740	0.1910	0.2050	0.992	100.0	7.4
2.740	-	2.660	0.2520	0.2700	0.990	100.0	7.5
2.660	-	2.580	0.2920	0.3140	0.986	100.0	7.5
2.580	-	2.510	0.4010	0.4310	0.980	99.7	7.5
2.510	-	2.450	0.5470	0.5870	0.954	99.9	7.5