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

Data quality metrics extracted from 7zd3.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": "43e963e6ba235c4f386962bb91211716",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 177.19,
    "b": 134.05,
    "c": 108.46,
    "alpha": 90.000,
    "beta": 105.705,
    "gamma": 90.000
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.284,1.900],
    "number_observations_unique": 183152,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.132
      },
      {
        "type": "R(meas)",
        "value": 0.152
      },
      {
        "type": "I/SigI",
        "value": 7.260
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 3.838
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 11378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.985
        },
        {
          "type": "R(meas)",
          "value": 1.279
        },
        {
          "type": "I/SigI",
          "value": 0.910
        },
        {
          "type": "Completeness",
          "value": 81.400
        },
        {
          "type": "Redundancy",
          "value": 2.130
        },
        {
          "type": "CC(1/2)",
          "value": 0.473
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations_unique": 12536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.918
        },
        {
          "type": "R(meas)",
          "value": 1.113
        },
        {
          "type": "I/SigI",
          "value": 1.310
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 2.865
        },
        {
          "type": "CC(1/2)",
          "value": 0.577
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations_unique": 12765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.819
        },
        {
          "type": "R(meas)",
          "value": 0.947
        },
        {
          "type": "I/SigI",
          "value": 1.820
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 3.835
        },
        {
          "type": "CC(1/2)",
          "value": 0.679
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.070],
      "number_observations_unique": 12796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(meas)",
          "value": 0.767
        },
        {
          "type": "I/SigI",
          "value": 2.320
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.125
        },
        {
          "type": "CC(1/2)",
          "value": 0.769
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.130],
      "number_observations_unique": 12256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "R(meas)",
          "value": 0.631
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.123
        },
        {
          "type": "CC(1/2)",
          "value": 0.842
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.200],
      "number_observations_unique": 11955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "I/SigI",
          "value": 3.230
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.125
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.280],
      "number_observations_unique": 11554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.437
        },
        {
          "type": "I/SigI",
          "value": 3.990
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.132
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.360],
      "number_observations_unique": 11047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "I/SigI",
          "value": 4.410
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.137
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.460],
      "number_observations_unique": 10612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 5.320
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.138
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.570],
      "number_observations_unique": 10199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 5.800
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.690],
      "number_observations_unique": 9685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 7.410
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.145
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.840],
      "number_observations_unique": 9158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 8.570
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.118
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.010],
      "number_observations_unique": 8558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 10.250
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.220],
      "number_observations_unique": 8023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 13.980
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.060
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.480],
      "number_observations_unique": 7337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 16.870
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 4.006
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.810],
      "number_observations_unique": 6647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 19.880
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.945
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.260],
      "number_observations_unique": 5834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 22.330
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.859
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.020,4.920],
      "number_observations_unique": 4932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 20.320
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.747
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.520,6.020],
      "number_observations_unique": 3834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 20.960
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.486
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [81.284,8.520],
      "number_observations_unique": 2046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 24.710
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 3.008
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	81.284	81.284	2.010
High resolution limit [Å]	1.900	8.520	1.950
R(merge)	0.1320	0.0320	0.9180
R(meas)	0.1520	0.0380	1.1130
CC(1/2)	0.996	0.998	0.577
Completeness [%]	96.3	92.7	91.6
Multiplicity	3.8	3.0	2.9
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
81.284	-	8.520	0.0320	0.0380	0.998	92.7	3.0
8.520	-	6.020	0.0450	0.0530	0.998	97.0	3.5
6.020	-	4.920	0.0530	0.0610	0.997	97.2	3.7
4.920	-	4.260	0.0490	0.0560	0.997	97.1	3.9
4.260	-	3.810	0.0560	0.0640	0.997	97.7	3.9
3.810	-	3.480	0.0670	0.0760	0.996	98.0	4.0
3.480	-	3.220	0.0850	0.0970	0.995	98.1	5.1
3.220	-	3.010	0.1200	0.1370	0.991	98.4	4.1
3.010	-	2.840	0.1490	0.1700	0.986	98.4	4.1
2.840	-	2.690	0.1780	0.2040	0.980	98.5	4.1
2.690	-	2.570	0.2390	0.2730	0.967	98.5	4.1
2.570	-	2.460	0.2690	0.3070	0.960	98.5	4.1
2.460	-	2.360	0.3290	0.3760	0.940	98.5	4.1
2.360	-	2.280	0.3820	0.4370	0.914	98.5	4.1
2.280	-	2.200	0.4760	0.5440	0.875	98.5	4.1
2.200	-	2.130	0.5510	0.6310	0.842	98.4	4.1
2.130	-	2.070	0.6700	0.7670	0.769	98.4	4.1
2.070	-	2.010	0.8190	0.9470	0.679	96.0	3.8
2.010	-	1.950	0.9180	1.1130	0.577	91.6	2.9
1.950	-	1.900	0.9850	1.2790	0.473	81.4	2.1