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

Data quality metrics extracted from 6sp3.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": "53f442a6a2c527e0a3c13e2c71d3497a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 53.80,
    "b": 176.14,
    "c": 54.37,
    "alpha": 90.000,
    "beta": 108.963,
    "gamma": 90.000
  },
  "wavelengths": [0.97200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.714,2.99],
    "number_observations_unique": 19059,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 12.59
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 4.13
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [58.714,8.86],
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 43.56
        },
        {
          "type": "Redundancy",
          "value": 3.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.86,6.32],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 31.86
        },
        {
          "type": "Redundancy",
          "value": 3.94
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.32,5.17],
      "number_observations_unique": 1690,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 24.76
        },
        {
          "type": "Redundancy",
          "value": 4.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.17,4.48],
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 21.60
        },
        {
          "type": "Redundancy",
          "value": 4.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.48,4.01],
      "number_observations_unique": 2285,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 14.82
        },
        {
          "type": "Redundancy",
          "value": 4.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.01,3.66],
      "number_observations_unique": 2481,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 8.95
        },
        {
          "type": "Redundancy",
          "value": 4.17
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.39],
      "number_observations_unique": 2692,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.29
        },
        {
          "type": "I/SigI",
          "value": 5.26
        },
        {
          "type": "Redundancy",
          "value": 4.35
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.18],
      "number_observations_unique": 2902,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.61
        },
        {
          "type": "I/SigI",
          "value": 2.43
        },
        {
          "type": "Redundancy",
          "value": 4.02
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [3.18,2.99],
      "number_observations_unique": 2957,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.358
        },
        {
          "type": "I/SigI",
          "value": 1.11
        },
        {
          "type": "Redundancy",
          "value": 4.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.646
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	58.714	8.860	3.180
High resolution limit [Å]	2.990	6.320	2.990
R(meas)	0.0780	0.0410	1.3580
CC(1/2)	0.999	0.999	0.646
Completeness [%]	98.9	-	-
Multiplicity	4.1	3.9	4.2

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(meas)	CC(1/2)	Multiplicity
58.714	-	8.860	0.0290	0.999	3.9
8.860	-	6.320	0.0410	0.999	3.9
6.320	-	5.170	0.0510	0.998	4.0
5.170	-	4.480	0.0620	0.998	4.2
4.480	-	4.010	0.0880	0.997	4.2
4.010	-	3.660	0.1580	0.990	4.2
3.660	-	3.390	0.2900	0.971	4.4
3.390	-	3.180	0.6100	0.892	4.0
3.180	-	2.990	1.3580	0.646	4.2