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

Data quality metrics extracted from 4hn8.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": "53a89f2fba3d5562b859c89f8aa1fe96",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 126.355,
    "b": 148.835,
    "c": 198.464,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.200],
    "number_observations_unique": 189005,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.174
      },
      {
        "type": "I/SigI",
        "value": 4.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 10.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.200],
      "number_observations_unique": 9371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "I/SigI",
          "value": 2.51
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.240],
      "number_observations_unique": 9353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.802
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.280],
      "number_observations_unique": 9354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.722
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.320],
      "number_observations_unique": 9331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 9410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.572
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 9401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.511
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.480],
      "number_observations_unique": 9332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.540],
      "number_observations_unique": 9415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.610],
      "number_observations_unique": 9374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations_unique": 9385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations_unique": 9449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.870],
      "number_observations_unique": 9377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.990],
      "number_observations_unique": 9399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.120],
      "number_observations_unique": 9447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.290],
      "number_observations_unique": 9469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.490],
      "number_observations_unique": 9506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.760],
      "number_observations_unique": 9496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.140],
      "number_observations_unique": 9549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [5.970,4.740],
      "number_observations_unique": 9621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.970],
      "number_observations_unique": 9966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	5.970	2.240
R(merge)	0.1740	0.0700	0.8020
Completeness [%]	100.0	99.9	100.0
Multiplicity	10.1	9.8	10.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.970	0.0700	99.9	9.8
5.970	-	4.740	0.0810	100.0	9.8
4.740	-	4.140	0.0780	100.0	10.1
4.140	-	3.760	0.0890	100.0	10.2
3.760	-	3.490	0.1030	100.0	10.3
3.490	-	3.290	0.1240	100.0	10.3
3.290	-	3.120	0.1530	100.0	10.3
3.120	-	2.990	0.1870	100.0	10.3
2.990	-	2.870	0.2290	100.0	10.3
2.870	-	2.770	0.2690	100.0	10.3
2.770	-	2.690	0.3250	100.0	10.2
2.690	-	2.610	0.3570	100.0	10.2
2.610	-	2.540	0.4070	100.0	10.2
2.540	-	2.480	0.4470	100.0	10.2
2.480	-	2.420	0.5110	100.0	10.1
2.420	-	2.370	0.5720	100.0	10.1
2.370	-	2.320	0.6470	100.0	10.1
2.320	-	2.280	0.7220	100.0	10.0
2.280	-	2.240	0.8020	100.0	10.0
2.240	-	2.200	0.8740	100.0	9.9