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

Data quality metrics extracted from 7ecp.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": "9142039ed1818a627e5f10a381f52fb0",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 88.968,
    "b": 88.968,
    "c": 33.326,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.450,2.910],
    "number_observations": 10945,
    "number_observations_unique": 2968,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "R(meas)",
        "value": 0.110
      },
      {
        "type": "I/SigI",
        "value": 9.900
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.688
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.990,2.910],
      "number_observations_unique": 223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 4.470
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.646
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.990],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "I/SigI",
          "value": 5.660
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.670
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.070],
      "number_observations_unique": 204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 6.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.495
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.160],
      "number_observations_unique": 205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 7.620
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.337
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.260],
      "number_observations_unique": 182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 7.600
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.357
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.360],
      "number_observations_unique": 188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 7.470
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.612
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.480],
      "number_observations_unique": 186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 9.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.489
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.610],
      "number_observations_unique": 161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.565
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.760],
      "number_observations_unique": 172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 9.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.709
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.120,3.930],
      "number_observations_unique": 163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 10.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.135
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.120],
      "number_observations_unique": 154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 11.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.955
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.340],
      "number_observations_unique": 144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 12.640
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.097
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.610],
      "number_observations_unique": 138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 12.590
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.899
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [5.320,4.920],
      "number_observations_unique": 125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 14.390
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.904
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.320],
      "number_observations_unique": 121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 12.910
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.942
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.830],
      "number_observations_unique": 114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 12.420
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.965
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [7.520,6.510],
      "number_observations_unique": 90,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 14.780
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [9.210,7.520],
      "number_observations_unique": 82,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 14.590
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.646
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [13.030,9.210],
      "number_observations_unique": 67,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 20.360
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.433
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [31.450,13.030],
      "number_observations_unique": 37,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 20.440
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 2.892
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	31.450	31.450	3.070
High resolution limit [Å]	2.910	13.030	2.990
R(merge)	0.0940	0.0390	0.1420
R(meas)	0.1100	0.0470	0.1640
CC(1/2)	0.995	0.999	0.992
Completeness [%]	99.3	92.5	99.5
Multiplicity	3.7	2.9	3.7
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
31.450	-	13.030	0.0390	0.0470	0.999	92.5	2.9
13.030	-	9.210	0.0520	0.0620	0.996	95.7	3.4
9.210	-	7.520	0.0600	0.0710	0.996	100.0	3.6
7.520	-	6.510	0.0670	0.0790	0.992	98.9	3.8
6.510	-	5.830	0.0890	0.1040	0.994	100.0	4.0
5.830	-	5.320	0.0760	0.0890	0.995	99.2	3.9
5.320	-	4.920	0.0720	0.0840	0.994	98.4	3.9
4.920	-	4.610	0.0960	0.1120	0.987	99.3	3.9
4.610	-	4.340	0.1070	0.1250	0.987	99.3	5.1
4.340	-	4.120	0.1030	0.1190	0.989	100.0	4.0
4.120	-	3.930	0.0970	0.1110	0.993	100.0	4.1
3.930	-	3.760	0.0840	0.0960	0.996	100.0	3.7
3.760	-	3.610	0.0870	0.0990	0.995	99.4	3.6
3.610	-	3.480	0.0870	0.1010	0.994	100.0	3.5
3.480	-	3.360	0.1260	0.1460	0.991	100.0	3.6
3.360	-	3.260	0.0750	0.0880	0.997	98.9	3.4
3.260	-	3.160	0.0980	0.1150	0.995	99.5	3.3
3.160	-	3.070	0.1150	0.1340	0.994	100.0	3.5
3.070	-	2.990	0.1420	0.1640	0.992	99.5	3.7
2.990	-	2.910	0.2040	0.2360	0.989	98.2	3.6