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

Data quality metrics extracted from 4ncf.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": "1acfc274f839e222b2e63bc6c82772a9",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 73.56,
    "b": 119.46,
    "c": 120.73,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.82658],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.664,3.020],
    "number_observations_unique": 21521,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 23.320
      },
      {
        "type": "Completeness",
        "value": 99.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.120,3.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.606
        },
        {
          "type": "I/SigI",
          "value": 3.520
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "I/SigI",
          "value": 4.610
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.210],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 6.450
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 12.380
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 21.300
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 28.050
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.720,4.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 32.850
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.720],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 49.550
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 90.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 84.450
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [46.664,50.000],
      "quality_factors": [

      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.664	50.000	3.210
High resolution limit [Å]	3.020	17.000	3.120
R(merge)	0.0530	0.0130	0.4300
Completeness [%]	99.2	97.3	99.5

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

Resolution [Å]			R(merge)	Completeness [%]
50.000	-	17.000	0.0130	97.3
46.664	-	50.000	-	-
17.000	-	14.000	0.0120	100.0
14.000	-	4.720	0.0210	99.5
4.720	-	4.450	0.0350	98.3
4.450	-	4.200	0.0470	99.5
4.200	-	3.930	0.0680	99.2
3.930	-	3.410	0.1350	99.0
3.410	-	3.210	0.2930	99.4
3.210	-	3.120	0.4300	99.5
3.120	-	3.020	0.6060	99.5