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

Data quality metrics extracted from 4fzr.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": "20e1367241d7e38540e21b00fec67a16",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 82.605,
    "b": 82.605,
    "c": 230.516,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.12715,0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations_unique": 19017,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 11.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 932,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 915,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 950,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 940,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 931,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 944,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 951,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 950,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 970,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 954,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 983,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.200
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 1001,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 1014,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 1008,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	6.510	2.440
R(merge)	0.0940	-	-
Completeness [%]	99.0	88.9	100.0
Multiplicity	11.5	8.9	11.9

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

Resolution [Å]			Completeness [%]	Multiplicity
50.000	-	6.510	88.9	8.9
6.510	-	5.170	100.0	11.1
5.170	-	4.520	100.0	11.1
4.520	-	4.100	99.9	11.2
4.100	-	3.810	100.0	11.4
3.810	-	3.580	100.0	11.5
3.580	-	3.410	100.0	11.6
3.410	-	3.260	100.0	11.8
3.260	-	3.130	100.0	11.8
3.130	-	3.020	100.0	11.8
3.020	-	2.930	100.0	11.9
2.930	-	2.850	100.0	11.9
2.850	-	2.770	100.0	12.0
2.770	-	2.700	100.0	11.8
2.700	-	2.640	100.0	11.9
2.640	-	2.590	100.0	12.0
2.590	-	2.530	100.0	11.8
2.530	-	2.490	100.0	12.0
2.490	-	2.440	100.0	11.9
2.440	-	2.400	92.2	10.1