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

Data quality metrics extracted from 6udz.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": "35ef5ac3b112fa621d044e24ed6eb0fb",
  "space_group_name": "P -1",
  "unit_cell": {
    "a": 10.85,
    "b": 15.02,
    "c": 21.62,
    "alpha": 100.45,
    "beta": 101.68,
    "gamma": 110.55
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.4,1.100],
    "number_observations_unique": 4083,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 11.510
      },
      {
        "type": "Completeness",
        "value": 83.600
      },
      {
        "type": "Redundancy",
        "value": 3.308
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.130,1.100],
      "number_observations_unique": 246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 8.140
        },
        {
          "type": "Completeness",
          "value": 67.800
        },
        {
          "type": "Redundancy",
          "value": 2.992
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [1.160,1.130],
      "number_observations_unique": 279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 9.750
        },
        {
          "type": "Completeness",
          "value": 79.300
        },
        {
          "type": "Redundancy",
          "value": 3.337
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.160],
      "number_observations_unique": 274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 9.320
        },
        {
          "type": "Completeness",
          "value": 79.900
        },
        {
          "type": "Redundancy",
          "value": 3.219
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.190],
      "number_observations_unique": 261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 10.180
        },
        {
          "type": "Completeness",
          "value": 80.600
        },
        {
          "type": "Redundancy",
          "value": 3.253
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.230],
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 10.110
        },
        {
          "type": "Completeness",
          "value": 84.800
        },
        {
          "type": "Redundancy",
          "value": 3.304
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.270],
      "number_observations_unique": 239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 9.980
        },
        {
          "type": "Completeness",
          "value": 81.000
        },
        {
          "type": "Redundancy",
          "value": 3.197
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.320],
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 11.050
        },
        {
          "type": "Completeness",
          "value": 81.600
        },
        {
          "type": "Redundancy",
          "value": 3.295
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.370],
      "number_observations_unique": 230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 10.930
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 3.535
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.420],
      "number_observations_unique": 244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 11.150
        },
        {
          "type": "Completeness",
          "value": 85.300
        },
        {
          "type": "Redundancy",
          "value": 3.361
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.480],
      "number_observations_unique": 222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 12.480
        },
        {
          "type": "Completeness",
          "value": 81.300
        },
        {
          "type": "Redundancy",
          "value": 3.428
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.560],
      "number_observations_unique": 213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 11.360
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 3.385
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.640],
      "number_observations_unique": 202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 12.060
        },
        {
          "type": "Completeness",
          "value": 87.100
        },
        {
          "type": "Redundancy",
          "value": 3.233
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.740],
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 13.230
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 3.309
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.860],
      "number_observations_unique": 184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 13.770
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 3.484
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.010],
      "number_observations_unique": 182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 14.360
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 3.489
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.200],
      "number_observations_unique": 143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 14.740
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.413
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.460],
      "number_observations_unique": 143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 14.950
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 3.378
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.480,2.840],
      "number_observations_unique": 113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 15.230
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 3.177
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.920,3.480],
      "number_observations_unique": 95,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 14.490
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 3.105
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [20.4,4.920],
      "number_observations_unique": 45,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 14.290
        },
        {
          "type": "Completeness",
          "value": 77.600
        },
        {
          "type": "Redundancy",
          "value": 3.111
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.400	20.400	1.160
High resolution limit [Å]	1.100	4.920	1.130
R(merge)	0.0640	0.0730	0.0510
R(meas)	0.0760	0.0920	0.0600
CC(1/2)	0.991	0.984	0.996
Completeness [%]	83.6	77.6	79.3
Multiplicity	3.3	3.1	3.3
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
20.400	-	4.920	0.0730	0.0920	0.984	77.6	3.1
4.920	-	3.480	0.1050	0.1310	0.971	94.1	3.1
3.480	-	2.840	0.0800	0.0980	0.986	90.4	3.2
2.840	-	2.460	0.0660	0.0790	0.991	88.8	3.4
2.460	-	2.200	0.0740	0.0870	0.989	92.3	3.4
2.200	-	2.010	0.0620	0.0730	0.992	91.0	3.5
2.010	-	1.860	0.0590	0.0680	0.996	89.3	3.5
1.860	-	1.740	0.0530	0.0620	0.998	88.6	3.3
1.740	-	1.640	0.0620	0.0720	0.994	87.1	3.2
1.640	-	1.560	0.0590	0.0690	0.995	88.0	3.4
1.560	-	1.480	0.0520	0.0610	0.996	81.3	3.4
1.480	-	1.420	0.0500	0.0590	0.998	85.3	3.4
1.420	-	1.370	0.0570	0.0670	0.994	87.5	3.5
1.370	-	1.320	0.0510	0.0600	0.997	81.6	3.3
1.320	-	1.270	0.0570	0.0690	0.996	81.0	3.2
1.270	-	1.230	0.0530	0.0640	0.996	84.8	3.3
1.230	-	1.190	0.0550	0.0660	0.995	80.6	3.3
1.190	-	1.160	0.0590	0.0700	0.996	79.9	3.2
1.160	-	1.130	0.0510	0.0600	0.996	79.3	3.3
1.130	-	1.100	0.0630	0.0770	0.994	67.8	3.0