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

Data quality metrics extracted from 4xx4.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": "cee6a33c67da5ee1c8e9a0971131b1b1",
  "space_group_name": "P 21 3",
  "unit_cell": {
    "a": 142.41,
    "b": 142.41,
    "c": 142.41,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.400],
    "number_observations": 108629,
    "number_observations_unique": 36079,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 17.900
      },
      {
        "type": "Completeness",
        "value": 95.500
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.490,2.400],
      "number_observations_unique": 3485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.490],
      "number_observations_unique": 3385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.335
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 3430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 3524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 3641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 3750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 3743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 3750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.090],
      "number_observations_unique": 3713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [20.000,5.140],
      "number_observations_unique": 3658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.000	20.000	2.580
High resolution limit [Å]	2.400	5.140	2.490
R(merge)	0.0900	0.0590	0.3350
Completeness [%]	95.5	92.9	91.3
Multiplicity	3.0	3.4	2.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
20.000	-	5.140	0.0590	92.9	3.4
5.140	-	4.090	0.0740	97.2	3.3
4.090	-	3.580	0.0860	99.1	3.3
3.580	-	3.250	0.1020	99.5	3.3
3.250	-	3.020	0.1250	99.3	3.2
3.020	-	2.840	0.1530	97.3	3.0
2.840	-	2.700	0.1960	94.2	2.8
2.700	-	2.580	0.2540	92.0	2.7
2.580	-	2.490	0.3350	91.3	2.6
2.490	-	2.400	0.4280	92.4	2.4