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

Data quality metrics extracted from 4gic.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": "9e3e6b66a946e7551d9cfb16c75d9e75",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 78.040,
    "b": 81.517,
    "c": 147.036,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.050],
    "number_observations_unique": 113265,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 18.83
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 5631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.948
        },
        {
          "type": "I/SigI",
          "value": 1.16
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.090],
      "number_observations_unique": 5677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.783
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.120],
      "number_observations_unique": 5653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.755
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.160],
      "number_observations_unique": 5680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.210],
      "number_observations_unique": 5682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 5622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 5647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.370],
      "number_observations_unique": 5665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.430],
      "number_observations_unique": 5720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.500],
      "number_observations_unique": 5626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.580],
      "number_observations_unique": 5680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.680],
      "number_observations_unique": 5682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.780],
      "number_observations_unique": 5664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.910],
      "number_observations_unique": 5638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.060],
      "number_observations_unique": 5690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.250],
      "number_observations_unique": 5651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.510],
      "number_observations_unique": 5682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.420,3.860],
      "number_observations_unique": 5648,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [5.560,4.420],
      "number_observations_unique": 5662,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.560],
      "number_observations_unique": 5665,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	5.560	2.090
R(merge)	0.0890	-	0.7830
Completeness [%]	100.0	99.4	100.0
Multiplicity	4.2	4.2	4.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.560	-	99.4	4.2
5.560	-	4.420	-	100.0	4.1
4.420	-	3.860	-	100.0	4.1
3.860	-	3.510	0.0390	100.0	4.2
3.510	-	3.250	0.0450	100.0	4.2
3.250	-	3.060	0.0510	100.0	4.2
3.060	-	2.910	0.0640	100.0	4.2
2.910	-	2.780	0.0810	100.0	4.2
2.780	-	2.680	0.1020	100.0	4.3
2.680	-	2.580	0.1340	100.0	4.3
2.580	-	2.500	0.1760	100.0	4.2
2.500	-	2.430	0.2190	100.0	4.2
2.430	-	2.370	0.2820	100.0	4.2
2.370	-	2.310	0.3480	100.0	4.2
2.310	-	2.260	0.4230	100.0	4.2
2.260	-	2.210	0.5020	100.0	4.2
2.210	-	2.160	0.5710	100.0	4.2
2.160	-	2.120	0.7550	100.0	4.2
2.120	-	2.090	0.7830	100.0	4.1
2.090	-	2.050	0.9480	100.0	4.1