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

Data quality metrics extracted from 3eae.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": "903dde82c79e361644bccfaa2f5f231b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.555,
    "b": 59.950,
    "c": 104.942,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.2400],
    "number_observations_unique": 12780,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 19.947
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.34,2.30],
      "number_observations_unique": 600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.34],
      "number_observations_unique": 587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.635
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.38],
      "number_observations_unique": 599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.550
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.43],
      "number_observations_unique": 607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.48],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.53],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.59],
      "number_observations_unique": 603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.66],
      "number_observations_unique": 617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.73],
      "number_observations_unique": 606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.81],
      "number_observations_unique": 621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.90],
      "number_observations_unique": 615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.00],
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.12],
      "number_observations_unique": 612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.26],
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.44],
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.65],
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [4.33,3.93],
      "number_observations_unique": 639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [4.95,4.33],
      "number_observations_unique": 634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [6.24,4.95],
      "number_observations_unique": 651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [40.00,6.24],
      "number_observations_unique": 694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.380
High resolution limit [Å]	2.240	6.240	2.340
R(merge)	0.0840	0.0470	0.6350
Completeness [%]	99.7	97.1	99.8
Multiplicity	6.9	6.2	6.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.000	-	6.240	0.0470	97.1	6.2
6.240	-	4.950	0.0460	100.0	6.5
4.950	-	4.330	0.0610	100.0	6.8
4.330	-	3.930	0.0740	100.0	6.9
3.930	-	3.650	0.0800	100.0	7.0
3.650	-	3.440	0.0810	100.0	7.0
3.440	-	3.260	0.0900	100.0	7.1
3.260	-	3.120	0.1080	100.0	7.1
3.120	-	3.000	0.1240	100.0	7.2
3.000	-	2.900	0.1460	100.0	7.1
2.900	-	2.810	0.1810	100.0	7.2
2.810	-	2.730	0.2060	100.0	7.2
2.730	-	2.660	0.2680	100.0	7.2
2.660	-	2.590	0.3180	100.0	7.2
2.590	-	2.530	0.3500	100.0	7.2
2.530	-	2.480	0.4350	100.0	7.1
2.480	-	2.430	0.4780	99.7	7.1
2.430	-	2.380	0.5500	99.0	6.8
2.380	-	2.340	0.6350	99.8	6.6
2.340	-	2.300	0.6470	98.5	6.4