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

Data quality metrics extracted from 7jq7.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": "10b3278dda2acf364231ae0c831f1ffc",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 112.2,
    "b": 112.2,
    "c": 354.2,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.895],
    "number_observations_unique": 78650,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.167
      },
      {
        "type": "R(meas)",
        "value": 0.172
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 19.2
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 17.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.985
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.050,2.895],
      "number_observations_unique": 2285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.200
        },
        {
          "type": "R(meas)",
          "value": 2.332
        },
        {
          "type": "R(pim)",
          "value": 0.761
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.330
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.050],
      "number_observations_unique": 2289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.765
        },
        {
          "type": "R(meas)",
          "value": 1.859
        },
        {
          "type": "R(pim)",
          "value": 0.576
        },
        {
          "type": "I/SigI",
          "value": 1.39
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.522
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.110],
      "number_observations_unique": 2265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.484
        },
        {
          "type": "R(meas)",
          "value": 1.554
        },
        {
          "type": "R(pim)",
          "value": 0.457
        },
        {
          "type": "I/SigI",
          "value": 1.81
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.664
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 2302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.256
        },
        {
          "type": "R(meas)",
          "value": 1.307
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 2.37
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.757
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.230],
      "number_observations_unique": 2303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.088
        },
        {
          "type": "R(meas)",
          "value": 1.125
        },
        {
          "type": "R(pim)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 3.18
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.856
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.300],
      "number_observations_unique": 2290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.790
        },
        {
          "type": "R(meas)",
          "value": 0.815
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 4.29
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.380],
      "number_observations_unique": 2282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.677
        },
        {
          "type": "R(meas)",
          "value": 0.696
        },
        {
          "type": "R(pim)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 5.56
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.460],
      "number_observations_unique": 2309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.580
        },
        {
          "type": "R(meas)",
          "value": 0.595
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 6.87
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.560],
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.462
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.660],
      "number_observations_unique": 2324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.331
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 12.12
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 2305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 14.13
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.910],
      "number_observations_unique": 2316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 17.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.070],
      "number_observations_unique": 2325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 20.3
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 19.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.260],
      "number_observations_unique": 2336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 26.3
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 19.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.480],
      "number_observations_unique": 2331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 30.9
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 19.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.760],
      "number_observations_unique": 2378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 31.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.130],
      "number_observations_unique": 2363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 32.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.640],
      "number_observations_unique": 2377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 37.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.130,6.460],
      "number_observations_unique": 2439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 41
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 18.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.130],
      "number_observations_unique": 2605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 46.7
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 16.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	2.895	8.130	3.050
R(merge)	0.1670	0.0470	1.7650
R(meas)	0.1720	0.0490	1.8590
R(pim)	0.0410	0.0120	0.5760
CC(1/2)	0.985	0.996	0.522
Completeness [%]	99.9	99.4	100.0
Multiplicity	17.3	16.3	10.2
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.130	0.0470	0.0490	0.0120	0.996	99.4	16.3
8.130	-	6.460	0.0810	0.0830	0.0190	0.998	99.8	18.8
6.460	-	5.640	0.1000	0.1030	0.0230	0.997	100.0	19.2
5.640	-	5.130	0.1110	0.1140	0.0260	0.997	100.0	19.4
5.130	-	4.760	0.1180	0.1210	0.0270	0.997	100.0	19.4
4.760	-	4.480	0.1250	0.1290	0.0290	0.997	99.8	19.5
4.480	-	4.260	0.1480	0.1520	0.0340	0.996	99.8	19.6
4.260	-	4.070	0.1840	0.1880	0.0420	0.995	99.8	19.7
4.070	-	3.910	0.2230	0.2290	0.0510	0.994	100.0	19.8
3.910	-	3.780	0.2800	0.2880	0.0640	0.991	100.0	19.8
3.780	-	3.660	0.3230	0.3310	0.0740	0.988	100.0	19.8
3.660	-	3.560	0.4500	0.4620	0.1020	0.977	100.0	19.7
3.560	-	3.460	0.5800	0.5950	0.1320	0.969	100.0	19.8
3.460	-	3.380	0.6770	0.6960	0.1600	0.958	100.0	18.6
3.380	-	3.300	0.7900	0.8150	0.1960	0.920	100.0	16.9
3.300	-	3.230	1.0880	1.1250	0.2820	0.856	100.0	15.6
3.230	-	3.170	1.2560	1.3070	0.3570	0.757	100.0	13.2
3.170	-	3.110	1.4840	1.5540	0.4570	0.664	100.0	11.5
3.110	-	3.050	1.7650	1.8590	0.5760	0.522	100.0	10.2
3.050	-	2.895	2.2000	2.3320	0.7610	0.330	99.9	9.2