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

Data quality metrics extracted from 4eud.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": "13e0df187f3838077ac9cf6647dc3355",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 67.653,
    "b": 110.596,
    "c": 119.923,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.940],
    "number_observations_unique": 64164,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.214
      },
      {
        "type": "I/SigI",
        "value": 20.0
      },
      {
        "type": "Completeness",
        "value": 97.300
      },
      {
        "type": "Redundancy",
        "value": 9.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.010,1.940],
      "number_observations_unique": 6136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.010],
      "number_observations_unique": 6231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.542
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.090],
      "number_observations_unique": 6294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.180],
      "number_observations_unique": 6267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.300],
      "number_observations_unique": 6361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 8.700
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.440],
      "number_observations_unique": 6377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.630],
      "number_observations_unique": 6438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 17.1
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 10.700
        }
      ]
    },
    {
      "resolution_limits": [3.320,2.900],
      "number_observations_unique": 6587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 24.2
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.320],
      "number_observations_unique": 6649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 42.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.180],
      "number_observations_unique": 6824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 57.4
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	1.940	4.180	2.010
R(merge)	0.2140	0.0890	0.5420
Completeness [%]	97.3	98.2	95.5
Multiplicity	9.4	11.6	7.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.180	0.0890	98.2	11.6
4.180	-	3.320	0.1510	99.8	11.7
3.320	-	2.900	0.2890	99.5	11.8
2.900	-	2.630	0.3870	98.0	10.7
2.630	-	2.440	0.4050	97.3	9.5
2.440	-	2.300	0.4190	97.1	8.7
2.300	-	2.180	0.4590	96.4	8.3
2.180	-	2.090	0.5060	96.3	7.8
2.090	-	2.010	0.5420	95.5	7.2
2.010	-	1.940	0.6000	94.8	6.5