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

Data quality metrics extracted from 4gpv.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": "446b67878f027266e376176b546a8ce8",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.060,
    "b": 61.488,
    "c": 64.112,
    "alpha": 109.61,
    "beta": 103.02,
    "gamma": 90.90
  },
  "wavelengths": [0.97903],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.625,1.67],
    "number_observations_unique": 70659,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 14.660
      },
      {
        "type": "Completeness",
        "value": 94.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.670],
      "number_observations": 27930,
      "number_observations_unique": 7086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.762
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.730],
      "number_observations": 28497,
      "number_observations_unique": 7230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.800],
      "number_observations": 27352,
      "number_observations_unique": 6968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.880],
      "number_observations": 28170,
      "number_observations_unique": 7211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [2.100,1.980],
      "number_observations": 26987,
      "number_observations_unique": 6925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.100],
      "number_observations": 29125,
      "number_observations_unique": 7504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.270],
      "number_observations": 26342,
      "number_observations_unique": 6833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 16.7
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.490],
      "number_observations": 26603,
      "number_observations_unique": 6980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 93.000
        }
      ]
    },
    {
      "resolution_limits": [3.590,2.850],
      "number_observations": 26253,
      "number_observations_unique": 6897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 31.3
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [40.625,3.590],
      "number_observations": 26787,
      "number_observations_unique": 7024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 37.9
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.625	40.625	1.800
High resolution limit [Å]	1.670	3.590	1.730
R(merge)	0.0480	0.0280	0.4810
Completeness [%]	94.6	93.2	95.7

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

Resolution [Å]			R(merge)	Completeness [%]
40.625	-	3.590	0.0280	93.2
3.590	-	2.850	0.0320	91.7
2.850	-	2.490	0.0490	93.0
2.490	-	2.270	0.0700	95.1
2.270	-	2.100	0.0880	95.7
2.100	-	1.980	0.1270	95.4
1.980	-	1.880	0.1890	95.4
1.880	-	1.800	0.3200	95.8
1.800	-	1.730	0.4810	95.7
1.730	-	1.670	0.7620	94.9