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

Data quality metrics extracted from 3v9h.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": "00e9cc0b5e1ac962be1bfecd493e9064",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 149.131,
    "b": 149.131,
    "c": 190.687,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.343,2.400],
    "number_observations_unique": 93350,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 10.7
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 42899,
      "number_observations_unique": 13572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.530],
      "number_observations": 43302,
      "number_observations_unique": 12827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.680],
      "number_observations": 44006,
      "number_observations_unique": 12156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 42538,
      "number_observations_unique": 11251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.100],
      "number_observations": 40294,
      "number_observations_unique": 10402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.390],
      "number_observations": 36472,
      "number_observations_unique": 9408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [4.380,3.790],
      "number_observations": 32309,
      "number_observations_unique": 8283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 19.4
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.380],
      "number_observations": 26937,
      "number_observations_unique": 6988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 21.2
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [7.590,5.370],
      "number_observations": 22341,
      "number_observations_unique": 5448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 21.6
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.1
        }
      ]
    },
    {
      "resolution_limits": [48.815,7.590],
      "number_observations": 11871,
      "number_observations_unique": 3015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 24.9
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	49.343	48.815	2.680
High resolution limit [Å]	2.400	7.590	2.530
R(merge)	0.0720	0.0510	0.3070
Completeness [%]	99.7	99.2	99.5
Multiplicity	3.7	3.9	3.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
48.815	-	7.590	0.0510	99.2	3.9
7.590	-	5.370	0.0450	99.8	4.1
5.370	-	4.380	0.0510	99.5	3.9
4.380	-	3.790	0.0590	99.7	3.9
3.790	-	3.390	0.0710	99.8	3.9
3.390	-	3.100	0.0970	99.9	3.9
3.100	-	2.870	0.1370	99.9	3.8
2.870	-	2.680	0.2170	99.8	3.6
2.680	-	2.530	0.3070	99.5	3.4
2.530	-	2.400	0.4500	99.5	3.2