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

Data quality metrics extracted from 4hhy.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": "489ef695ce71db34437b1c35f22de451",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 103.797,
    "b": 107.549,
    "c": 143.107,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.61,2.280],
    "number_observations_unique": 137838,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 12.920
      },
      {
        "type": "Completeness",
        "value": 97.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.420,2.280],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.700
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "I/SigI",
          "value": 3.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 5.080
        },
        {
          "type": "Completeness",
          "value": 92.800
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 9.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.060],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 16.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 22.180
        },
        {
          "type": "Completeness",
          "value": 91.000
        }
      ]
    },
    {
      "resolution_limits": [4.820,3.940],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 28.990
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.780,4.820],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [43.61,6.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 34.860
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	43.610	43.610	2.580
High resolution limit [Å]	2.280	6.780	2.420
R(merge)	0.0690	0.0310	0.4220
Completeness [%]	97.5	96.6	100.0

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

Resolution [Å]			R(merge)	Completeness [%]
43.610	-	6.780	0.0310	96.6
6.780	-	4.820	0.0350	100.0
4.820	-	3.940	0.0390	99.8
3.940	-	3.410	0.0560	91.0
3.410	-	3.060	0.0730	100.0
3.060	-	2.790	0.1400	100.0
2.790	-	2.580	0.2640	92.8
2.580	-	2.420	0.4220	100.0
2.420	-	2.280	0.7000	97.3