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

Data quality metrics extracted from 4wnf.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": "97f63d2f4934098cbab6350b9f918865",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 92.599,
    "b": 92.599,
    "c": 175.238,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.900],
    "number_observations": 74336,
    "number_observations_unique": 10385,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 15.000
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 7.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "I/SigI",
          "value": 2.728
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.060],
      "number_observations_unique": 511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.120],
      "number_observations_unique": 510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.190],
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.270],
      "number_observations_unique": 517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.350],
      "number_observations_unique": 511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.440],
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.540],
      "number_observations_unique": 512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.650],
      "number_observations_unique": 497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.780],
      "number_observations_unique": 510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.940],
      "number_observations_unique": 523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.110],
      "number_observations_unique": 524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.330],
      "number_observations_unique": 529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.600],
      "number_observations_unique": 520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.960],
      "number_observations_unique": 542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.460],
      "number_observations_unique": 539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [7.860,6.240],
      "number_observations_unique": 555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.860],
      "number_observations_unique": 576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	7.860	2.950
R(merge)	0.0750	0.0220	0.4450
Completeness [%]	99.3	91.6	100.0
Multiplicity	7.2	6.1	7.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	7.860	0.0220	91.6	6.1
7.860	-	6.240	0.0270	99.3	6.9
6.240	-	5.460	0.0390	100.0	7.1
5.460	-	4.960	0.0460	99.8	7.1
4.960	-	4.600	0.0490	100.0	7.2
4.600	-	4.330	0.0490	99.6	7.3
4.330	-	4.110	0.0590	100.0	7.2
4.110	-	3.940	0.0680	100.0	7.4
3.940	-	3.780	0.1340	98.8	6.5
3.780	-	3.650	0.1650	99.0	6.8
3.650	-	3.540	0.1360	99.6	6.9
3.540	-	3.440	0.1640	100.0	7.1
3.440	-	3.350	0.2180	100.0	7.2
3.350	-	3.270	0.1930	100.0	7.5
3.270	-	3.190	0.2540	99.8	7.5
3.190	-	3.120	0.2960	100.0	7.4
3.120	-	3.060	0.3500	100.0	7.5
3.060	-	3.000	0.4750	100.0	7.4
3.000	-	2.950	0.4450	100.0	7.4
2.950	-	2.900	0.5020	100.0	7.6