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

Data quality metrics extracted from 6lq5.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": "76bae61e1492d28c8d8c5b81f4c2a310",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 98.206,
    "b": 206.793,
    "c": 74.071,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.665,1.900],
    "number_observations": 1603427,
    "number_observations_unique": 119380,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.155
      },
      {
        "type": "R(meas)",
        "value": 0.161
      },
      {
        "type": "I/SigI",
        "value": 14.630
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.431
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 121398,
      "number_observations_unique": 8748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.267
        },
        {
          "type": "R(meas)",
          "value": 1.315
        },
        {
          "type": "I/SigI",
          "value": 2.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.877
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 116545,
      "number_observations_unique": 8508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.016
        },
        {
          "type": "R(meas)",
          "value": 1.056
        },
        {
          "type": "I/SigI",
          "value": 2.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.698
        },
        {
          "type": "CC(1/2)",
          "value": 0.859
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 112156,
      "number_observations_unique": 8298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.783
        },
        {
          "type": "R(meas)",
          "value": 0.814
        },
        {
          "type": "I/SigI",
          "value": 3.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.516
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 106397,
      "number_observations_unique": 8050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.626
        },
        {
          "type": "R(meas)",
          "value": 0.651
        },
        {
          "type": "I/SigI",
          "value": 4.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.217
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 97175,
      "number_observations_unique": 7802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "R(meas)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 5.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.455
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 103892,
      "number_observations_unique": 7562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 7.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.739
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations": 101885,
      "number_observations_unique": 7312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 8.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.934
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 97596,
      "number_observations_unique": 7061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 9.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.822
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations": 93112,
      "number_observations_unique": 6773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 11.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.748
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 86630,
      "number_observations_unique": 6443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "I/SigI",
          "value": 13.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.446
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 76799,
      "number_observations_unique": 6179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 14.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.429
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 81679,
      "number_observations_unique": 5867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 17.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.922
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 77101,
      "number_observations_unique": 5483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 21.910
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.062
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 70716,
      "number_observations_unique": 5144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 27.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.747
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 63282,
      "number_observations_unique": 4758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 33.330
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations": 51798,
      "number_observations_unique": 4317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 37.940
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.999
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations": 53076,
      "number_observations_unique": 3849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 43.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.790
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 43493,
      "number_observations_unique": 3251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 38.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.378
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 30742,
      "number_observations_unique": 2593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 39.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.856
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [19.665,8.500],
      "number_observations": 17955,
      "number_observations_unique": 1382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 55.170
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 12.992
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	19.665	19.665	2.000
High resolution limit [Å]	1.900	8.500	1.950
R(merge)	0.1550	0.0310	1.0160
R(meas)	0.1610	0.0320	1.0560
CC(1/2)	0.998	1.000	0.859
Completeness [%]	99.9	90.5	100.0
Multiplicity	13.4	13.0	13.7
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
19.665	-	8.500	0.0310	0.0320	1.000	90.5	13.0
8.500	-	6.010	0.0500	0.0520	0.999	100.0	11.9
6.010	-	4.910	0.0580	0.0600	0.999	99.9	13.4
4.910	-	4.250	0.0510	0.0530	0.999	100.0	13.8
4.250	-	3.800	0.0560	0.0590	0.998	99.9	12.0
3.800	-	3.470	0.0720	0.0740	0.999	100.0	13.3
3.470	-	3.210	0.0900	0.0930	0.998	100.0	13.7
3.210	-	3.000	0.1190	0.1240	0.997	100.0	15.1
3.000	-	2.830	0.1490	0.1550	0.995	100.0	13.9
2.830	-	2.690	0.1720	0.1800	0.992	100.0	12.4
2.690	-	2.560	0.2050	0.2130	0.991	100.0	13.4
2.560	-	2.450	0.2450	0.2540	0.989	100.0	13.7
2.450	-	2.360	0.3030	0.3150	0.983	100.0	13.8
2.360	-	2.270	0.3570	0.3710	0.978	100.0	13.9
2.270	-	2.190	0.4070	0.4230	0.971	100.0	13.7
2.190	-	2.120	0.4960	0.5170	0.949	100.0	12.5
2.120	-	2.060	0.6260	0.6510	0.928	100.0	13.2
2.060	-	2.000	0.7830	0.8140	0.906	100.0	13.5
2.000	-	1.950	1.0160	1.0560	0.859	100.0	13.7
1.950	-	1.900	1.2670	1.3150	0.804	100.0	13.9