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

Data quality metrics extracted from 6i1o.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": "9f25bcf3fd13bd830fc979cd4fd14833",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 99.198,
    "b": 99.198,
    "c": 80.073,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [85.91,1.93],
    "number_observations_unique": 665286,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.186
      },
      {
        "type": "R(meas)",
        "value": 0.191
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 11.6
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 19.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.96,1.93],
      "number_observations_unique": 2505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.342
        },
        {
          "type": "R(meas)",
          "value": 2.468
        },
        {
          "type": "R(pim)",
          "value": 0.777
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.574
        }
      ]
    },
    {
      "resolution_limits": [2,1.96],
      "number_observations_unique": 2477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.669
        },
        {
          "type": "R(meas)",
          "value": 1.763
        },
        {
          "type": "R(pim)",
          "value": 0.564
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.708
        }
      ]
    },
    {
      "resolution_limits": [2.04,2.0],
      "number_observations_unique": 2409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.347
        },
        {
          "type": "R(meas)",
          "value": 1.417
        },
        {
          "type": "R(pim)",
          "value": 0.441
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.77
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.04],
      "number_observations_unique": 2327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.095
        },
        {
          "type": "R(meas)",
          "value": 1.154
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.822
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.08],
      "number_observations_unique": 2263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.91
        },
        {
          "type": "R(meas)",
          "value": 0.962
        },
        {
          "type": "R(pim)",
          "value": 0.31
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.12],
      "number_observations_unique": 2190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.762
        },
        {
          "type": "R(meas)",
          "value": 0.803
        },
        {
          "type": "R(pim)",
          "value": 0.25
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    },
    {
      "resolution_limits": [2.23,2.17],
      "number_observations_unique": 2100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "R(meas)",
          "value": 0.683
        },
        {
          "type": "R(pim)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.23],
      "number_observations_unique": 2040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.564
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.29],
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "R(meas)",
          "value": 0.477
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.36],
      "number_observations_unique": 1852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 8.7
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.43],
      "number_observations_unique": 1787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.62,2.52],
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.62],
      "number_observations_unique": 1596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.15
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 20.2
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 20.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.74],
      "number_observations_unique": 1490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 24.9
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 19.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.06,2.88],
      "number_observations_unique": 1386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 28.8
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.3,3.06],
      "number_observations_unique": 1243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 34.1
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.63,3.3],
      "number_observations_unique": 1116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.02
        },
        {
          "type": "I/SigI",
          "value": 39.4
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 20.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.16,3.63],
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 32.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.24,4.16],
      "number_observations_unique": 752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 30.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 18.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [85.99,5.24],
      "number_observations_unique": 448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 37.4
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 17.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	85.910	85.990	2.000
High resolution limit [Å]	1.930	5.240	1.960
R(merge)	0.1860	0.0410	1.6690
R(meas)	0.1910	0.0430	1.7630
R(pim)	0.0430	0.0130	0.5640
CC(1/2)	0.999	0.999	0.708
Completeness [%]	100.0	100.0	100.0
Multiplicity	19.2	17.4	18.8
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
85.990	-	5.240	0.0410	0.0430	0.0130	0.999	100.0	17.4
5.240	-	4.160	0.0590	0.0620	0.0190	0.999	100.0	18.4
4.160	-	3.630	0.0650	0.0680	0.0210	0.999	100.0	18.3
3.630	-	3.300	0.0630	0.0660	0.0200	0.998	100.0	20.0
3.300	-	3.060	0.0750	0.0790	0.0250	0.996	100.0	18.9
3.060	-	2.880	0.0890	0.0940	0.0300	0.992	100.0	18.8
2.880	-	2.740	0.1100	0.1160	0.0360	0.989	100.0	19.8
2.740	-	2.620	0.1430	0.1500	0.0460	0.981	100.0	20.1
2.620	-	2.520	0.1940	0.2050	0.0650	0.974	100.0	19.0
2.520	-	2.430	0.2650	0.2790	0.0870	0.969	100.0	19.3
2.430	-	2.360	0.3360	0.3550	0.1130	0.954	100.0	18.7
2.360	-	2.290	0.4530	0.4770	0.1480	0.941	100.0	19.7
2.290	-	2.230	0.5360	0.5640	0.1760	0.922	100.0	19.7
2.230	-	2.170	0.6470	0.6830	0.2190	0.886	100.0	18.8
2.170	-	2.120	0.7620	0.8030	0.2500	0.872	100.0	19.6
2.120	-	2.080	0.9100	0.9620	0.3100	0.862	100.0	18.5
2.080	-	2.040	1.0950	1.1540	0.3620	0.822	100.0	19.5
2.040	-	2.000	1.3470	1.4170	0.4410	0.770	100.0	19.8
2.000	-	1.960	1.6690	1.7630	0.5640	0.708	100.0	18.8
1.960	-	1.930	2.3420	2.4680	0.7770	0.574	100.0	19.4