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

Data quality metrics extracted from 7rpf.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": "d452aaa949f8239ec009bf5cced103a5",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 102.699,
    "b": 102.699,
    "c": 84.468,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.900],
    "number_observations": 565635,
    "number_observations_unique": 35933,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 11.600
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 15.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations_unique": 3404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations_unique": 3530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations_unique": 3565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 15.700
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations_unique": 3543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.300
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations_unique": 3574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.400
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations_unique": 3585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.400
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations_unique": 3595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.400
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations_unique": 3631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.300
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.250],
      "number_observations_unique": 3665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.090],
      "number_observations_unique": 3841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 15.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	1.900	4.090	1.970
R(merge)	0.0870	0.0560	0.2900
Completeness [%]	99.5	99.2	99.5
Multiplicity	15.7	15.2	14.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.090	0.0560	99.2	15.2
4.090	-	3.250	0.0670	100.0	16.1
3.250	-	2.840	0.0980	100.0	16.3
2.840	-	2.580	0.1090	100.0	16.4
2.580	-	2.390	0.1280	100.0	16.4
2.390	-	2.250	0.1620	100.0	16.4
2.250	-	2.140	0.1910	100.0	16.3
2.140	-	2.050	0.2220	99.9	15.7
2.050	-	1.970	0.2900	99.5	14.7
1.970	-	1.900	0.3840	96.5	13.8