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

Data quality metrics extracted from 5vc2.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": "f3a9c93fe8291b963072d13dd77ac2c4",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 57.97,
    "b": 91.02,
    "c": 161.32,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.813,1.900],
    "number_observations_unique": 67402,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 17.070
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 4.889
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 4954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "R(meas)",
          "value": 0.639
        },
        {
          "type": "I/SigI",
          "value": 2.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.990
        },
        {
          "type": "CC(1/2)",
          "value": 0.827
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations_unique": 4870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "R(meas)",
          "value": 0.476
        },
        {
          "type": "I/SigI",
          "value": 3.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.991
        },
        {
          "type": "CC(1/2)",
          "value": 0.897
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations_unique": 4711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "R(meas)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 4.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.007
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations_unique": 4563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 6.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.974
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations_unique": 4435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 7.950
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.956
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations_unique": 4295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 9.740
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.939
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations_unique": 4139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 11.650
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.934
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations_unique": 4019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 13.150
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.918
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations_unique": 3778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 15.360
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.923
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations_unique": 3650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 18.520
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 4.889
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations_unique": 3448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 21.620
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.863
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations_unique": 3254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 25.410
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.835
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations_unique": 3080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 28.330
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.804
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations_unique": 2859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 31.720
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.747
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations_unique": 2646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 35.410
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 4.730
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations_unique": 2414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 37.980
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.753
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations_unique": 2178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 39.020
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.727
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 38.010
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.784
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations_unique": 1458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 39.040
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.719
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [41.813,8.500],
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 40.590
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.405
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	41.813	41.813	2.000
High resolution limit [Å]	1.900	8.500	1.950
R(merge)	0.0530	0.0240	0.4250
R(meas)	0.0600	0.0270	0.4760
CC(1/2)	0.999	0.999	0.897
Completeness [%]	98.9	92.7	100.0
Multiplicity	4.9	4.4	5.0
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
41.813	-	8.500	0.0240	0.0270	0.999	92.7	4.4
8.500	-	6.010	0.0260	0.0290	0.999	98.2	4.7
6.010	-	4.910	0.0280	0.0320	0.999	98.5	4.8
4.910	-	4.250	0.0290	0.0320	0.999	98.4	4.7
4.250	-	3.800	0.0320	0.0360	0.999	98.1	4.8
3.800	-	3.470	0.0350	0.0390	0.998	97.5	4.7
3.470	-	3.210	0.0410	0.0460	0.998	97.7	4.7
3.210	-	3.000	0.0480	0.0540	0.997	97.9	4.8
3.000	-	2.830	0.0530	0.0600	0.997	97.6	4.8
2.830	-	2.690	0.0640	0.0720	0.997	98.2	4.9
2.690	-	2.560	0.0760	0.0850	0.995	98.6	4.9
2.560	-	2.450	0.0950	0.1060	0.993	98.8	4.9
2.450	-	2.360	0.1110	0.1240	0.991	99.3	4.9
2.360	-	2.270	0.1290	0.1450	0.989	99.7	4.9
2.270	-	2.190	0.1560	0.1740	0.983	99.6	4.9
2.190	-	2.120	0.1940	0.2180	0.971	99.8	5.0
2.120	-	2.060	0.2480	0.2790	0.956	100.0	5.0
2.060	-	2.000	0.3220	0.3610	0.933	100.0	5.0
2.000	-	1.950	0.4250	0.4760	0.897	100.0	5.0
1.950	-	1.900	0.5700	0.6390	0.827	100.0	5.0