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

Data quality metrics extracted from 6qnp.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": "0530a57b8f20bb923b03b3c84829b555",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 95.09,
    "b": 90.15,
    "c": 100.23,
    "alpha": 90.00,
    "beta": 110.12,
    "gamma": 90.00
  },
  "wavelengths": [0.97793],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.190,2.700],
    "number_observations": 299788,
    "number_observations_unique": 43602,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.141
      },
      {
        "type": "R(meas)",
        "value": 0.153
      },
      {
        "type": "I/SigI",
        "value": 10.390
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 6.876
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 3201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.890
        },
        {
          "type": "R(meas)",
          "value": 2.052
        },
        {
          "type": "I/SigI",
          "value": 1.050
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.609
        },
        {
          "type": "CC(1/2)",
          "value": 0.450
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 3110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.497
        },
        {
          "type": "R(meas)",
          "value": 1.630
        },
        {
          "type": "I/SigI",
          "value": 1.280
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.456
        },
        {
          "type": "CC(1/2)",
          "value": 0.564
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 3045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.120
        },
        {
          "type": "R(meas)",
          "value": 1.207
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 7.093
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 2948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.845
        },
        {
          "type": "R(meas)",
          "value": 0.910
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 7.195
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.020],
      "number_observations_unique": 2873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.683
        },
        {
          "type": "R(meas)",
          "value": 0.736
        },
        {
          "type": "I/SigI",
          "value": 3.050
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 7.178
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.120],
      "number_observations_unique": 2768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "I/SigI",
          "value": 4.060
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 7.125
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.230],
      "number_observations_unique": 2669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "R(meas)",
          "value": 0.397
        },
        {
          "type": "I/SigI",
          "value": 5.440
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.068
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.350],
      "number_observations_unique": 2565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 7.260
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.850
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.490],
      "number_observations_unique": 2484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 9.220
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.462
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.640],
      "number_observations_unique": 2352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 11.060
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.645
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.820],
      "number_observations_unique": 2245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 13.870
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.168
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.020],
      "number_observations_unique": 2133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 17.300
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.167
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.560,4.270],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 20.420
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.015
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.560],
      "number_observations_unique": 1867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 21.440
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.858
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.400,4.930],
      "number_observations_unique": 1726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 21.310
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.308
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.040,5.400],
      "number_observations_unique": 1564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 20.760
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.818
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.970,6.040],
      "number_observations_unique": 1390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 22.140
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.131
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.970],
      "number_observations_unique": 1182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 25.740
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.802
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [12.070,8.540],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 34.240
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.140
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [49.190,12.070],
      "number_observations_unique": 520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 35.920
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 7.019
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	49.190	49.190	2.850
High resolution limit [Å]	2.700	12.070	2.770
R(merge)	0.1410	0.0260	1.4970
R(meas)	0.1530	0.0280	1.6300
CC(1/2)	0.998	1.000	0.564
Completeness [%]	99.2	98.5	98.6
Multiplicity	6.9	7.0	6.5
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
49.190	-	12.070	0.0260	0.0280	1.000	98.5	7.0
12.070	-	8.540	0.0300	0.0330	0.999	99.0	6.1
8.540	-	6.970	0.0490	0.0540	0.999	99.5	6.8
6.970	-	6.040	0.0670	0.0720	0.999	99.6	7.1
6.040	-	5.400	0.0710	0.0770	0.999	99.2	6.8
5.400	-	4.930	0.0670	0.0730	0.998	99.1	6.3
4.930	-	4.560	0.0700	0.0760	0.999	99.7	6.9
4.560	-	4.270	0.0790	0.0860	0.998	99.3	7.0
4.270	-	4.020	0.0950	0.1020	0.998	99.7	7.2
4.020	-	3.820	0.1320	0.1430	0.996	99.5	7.2
3.820	-	3.640	0.1590	0.1730	0.993	98.8	6.6
3.640	-	3.490	0.1900	0.2070	0.990	99.2	6.5
3.490	-	3.350	0.2760	0.2990	0.979	99.1	6.9
3.350	-	3.230	0.3680	0.3970	0.964	99.4	8.1
3.230	-	3.120	0.5050	0.5440	0.948	99.2	7.1
3.120	-	3.020	0.6830	0.7360	0.888	99.0	7.2
3.020	-	2.930	0.8450	0.9100	0.843	99.2	7.2
2.930	-	2.850	1.1200	1.2070	0.790	98.9	8.1
2.850	-	2.770	1.4970	1.6300	0.564	98.6	6.5
2.770	-	2.700	1.8900	2.0520	0.450	99.0	6.6