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

Data quality metrics extracted from 3wc2.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": "f467af9956b3aeb35b9b6cb86fa41f6f",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 96.74,
    "b": 96.74,
    "c": 299.36,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.711,3.640],
    "number_observations_unique": 18933,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "R(meas)",
        "value": 0.113
      },
      {
        "type": "I/SigI",
        "value": 16.680
      },
      {
        "type": "Completeness",
        "value": 99.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.860,3.640],
      "number_observations": 28390,
      "number_observations_unique": 2949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.2
        },
        {
          "type": "R(meas)",
          "value": 1.180
        },
        {
          "type": "I/SigI",
          "value": 2.050
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.860],
      "number_observations": 28310,
      "number_observations_unique": 2793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.689
        },
        {
          "type": "R(meas)",
          "value": 0.726
        },
        {
          "type": "I/SigI",
          "value": 3.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.130],
      "number_observations": 26260,
      "number_observations_unique": 2655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "R(meas)",
          "value": 0.411
        },
        {
          "type": "I/SigI",
          "value": 7.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.450],
      "number_observations": 22468,
      "number_observations_unique": 2431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 12.850
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.440,4.870],
      "number_observations": 20686,
      "number_observations_unique": 2234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 17.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.270,5.440],
      "number_observations": 19851,
      "number_observations_unique": 1964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 21.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.650,6.270],
      "number_observations": 16449,
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 32.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.690,7.650],
      "number_observations": 11244,
      "number_observations_unique": 1363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 47.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [48.711,10.690],
      "number_observations": 6881,
      "number_observations_unique": 827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 60.020
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.711	48.711	4.130
High resolution limit [Å]	3.640	10.690	3.860
R(merge)	0.1070	0.0320	0.6890
R(meas)	0.1130	0.0340	0.7260
Completeness [%]	99.6	97.1	100.0

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
48.711	-	10.690	0.0320	0.0340	97.1
10.690	-	7.650	0.0400	0.0420	100.0
7.650	-	6.270	0.0690	0.0730	100.0
6.270	-	5.440	0.1150	0.1210	100.0
5.440	-	4.870	0.1450	0.1530	100.0
4.870	-	4.450	0.1960	0.2070	100.0
4.450	-	4.130	0.3900	0.4110	100.0
4.130	-	3.860	0.6890	0.7260	100.0
3.860	-	3.640	1.2000	1.1800	98.1