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

Data quality metrics extracted from 6mya.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": "b78953317688916f53dd40c9a0fe4ae3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 69.65,
    "b": 244.37,
    "c": 115.02,
    "alpha": 90.00,
    "beta": 90.09,
    "gamma": 90.00
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.928,2.050],
    "number_observations": 759013,
    "number_observations_unique": 231107,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "R(meas)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 12.590
      },
      {
        "type": "Completeness",
        "value": 96.500
      },
      {
        "type": "Redundancy",
        "value": 3.284
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.100,2.050],
      "number_observations_unique": 17159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "R(meas)",
          "value": 0.650
        },
        {
          "type": "I/SigI",
          "value": 2.360
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.277
        },
        {
          "type": "CC(1/2)",
          "value": 0.735
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations_unique": 16801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "R(meas)",
          "value": 0.532
        },
        {
          "type": "I/SigI",
          "value": 2.890
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.287
        },
        {
          "type": "CC(1/2)",
          "value": 0.811
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations_unique": 16257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 3.680
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.282
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.220],
      "number_observations_unique": 15840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.276
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.290],
      "number_observations_unique": 15347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 4.720
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.292
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.370],
      "number_observations_unique": 14846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.285
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.450],
      "number_observations_unique": 14286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 6.740
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.288
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations_unique": 13730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 8.070
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.289
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
      "number_observations_unique": 13124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.293
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.760],
      "number_observations_unique": 12509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 12.440
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 3.294
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.900],
      "number_observations_unique": 11808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 15.320
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.060],
      "number_observations_unique": 11160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 18.320
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.293
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.240],
      "number_observations_unique": 10519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 3.274
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.470],
      "number_observations_unique": 9743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.500
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 3.287
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.740],
      "number_observations_unique": 9058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 28.480
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.263
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.580,4.100],
      "number_observations_unique": 8151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 30.970
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.275
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.580],
      "number_observations_unique": 7304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 31.900
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.274
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.290],
      "number_observations_unique": 6181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 30.610
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.286
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [9.170,6.480],
      "number_observations_unique": 4740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 32.520
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.290
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [45.928,9.170],
      "number_observations_unique": 2544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 36.460
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 3.232
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	45.928	45.928	2.160
High resolution limit [Å]	2.050	9.170	2.100
R(merge)	0.0650	0.0270	0.4460
R(meas)	0.0770	0.0320	0.5320
CC(1/2)	0.998	0.998	0.811
Completeness [%]	96.5	92.5	97.4
Multiplicity	3.3	3.2	3.3
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
45.928	-	9.170	0.0270	0.0320	0.998	92.5	3.2
9.170	-	6.480	0.0300	0.0350	0.998	96.4	3.3
6.480	-	5.290	0.0320	0.0370	0.998	96.9	3.3
5.290	-	4.580	0.0300	0.0360	0.998	96.8	3.3
4.580	-	4.100	0.0320	0.0380	0.998	96.1	3.3
4.100	-	3.740	0.0350	0.0420	0.997	95.6	3.3
3.740	-	3.470	0.0400	0.0470	0.997	95.2	3.3
3.470	-	3.240	0.0470	0.0560	0.996	95.3	3.3
3.240	-	3.060	0.0590	0.0690	0.995	95.7	3.3
3.060	-	2.900	0.0730	0.0870	0.992	95.5	3.3
2.900	-	2.760	0.0910	0.1080	0.988	96.0	3.3
2.760	-	2.650	0.1180	0.1400	0.981	96.4	3.3
2.650	-	2.540	0.1460	0.1730	0.973	96.8	3.3
2.540	-	2.450	0.1780	0.2120	0.961	97.0	3.3
2.450	-	2.370	0.2130	0.2540	0.944	97.1	3.3
2.370	-	2.290	0.2630	0.3130	0.922	97.2	3.3
2.290	-	2.220	0.3000	0.3590	0.902	97.1	3.3
2.220	-	2.160	0.3460	0.4130	0.880	97.3	3.3
2.160	-	2.100	0.4460	0.5320	0.811	97.4	3.3
2.100	-	2.050	0.5450	0.6500	0.735	97.2	3.3