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

Data quality metrics extracted from 4tm7.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": "d5ae0e8295be8f6764858a1f060dbe8e",
  "space_group_name": "P 32 1 2",
  "unit_cell": {
    "a": 42.52,
    "b": 42.52,
    "c": 222.70,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.233,1.39],
    "number_observations_unique": 90391,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.04900
      },
      {
        "type": "I/SigI",
        "value": 15.29
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 4.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.470,1.390],
      "number_observations": 61451,
      "number_observations_unique": 14587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "R(meas)",
          "value": 0.611
        },
        {
          "type": "I/SigI",
          "value": 2.320
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.470],
      "number_observations": 60273,
      "number_observations_unique": 13773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 4.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.580],
      "number_observations": 55193,
      "number_observations_unique": 12836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 6.820
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.700],
      "number_observations": 46873,
      "number_observations_unique": 11661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 10.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.860],
      "number_observations": 46515,
      "number_observations_unique": 10681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 18.570
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.080],
      "number_observations": 42153,
      "number_observations_unique": 9382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 26.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.410],
      "number_observations": 34605,
      "number_observations_unique": 7962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 31.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.160,2.950],
      "number_observations": 24969,
      "number_observations_unique": 6145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 37.110
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [74.233,4.160],
      "number_observations": 15936,
      "number_observations_unique": 3363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 43.450
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	74.233	74.233	1.580
High resolution limit [Å]	1.390	4.160	1.470
R(merge)	0.0490	0.0330	0.3120
R(meas)	-	0.0370	0.3570
Completeness [%]	99.7	99.9	100.0
Multiplicity	4.3	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]	Multiplicity
74.233	-	4.160	0.0330	0.0370	99.9	-
4.160	-	2.950	0.0330	0.0380	99.6	-
2.950	-	2.410	0.0410	0.0460	99.9	-
2.410	-	2.080	0.0500	0.0560	99.9	-
2.080	-	1.860	0.0690	0.0790	99.8	-
1.860	-	1.700	0.1140	0.1310	99.6	-
1.700	-	1.580	0.1960	0.2250	99.9	-
1.580	-	1.470	0.3120	0.3570	100.0	-
1.470	-	1.390	0.5340	0.6110	98.9	4.2