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

Data quality metrics extracted from 4gk9.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": "aba96505d780867c41e9e672e55719a0",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 75.622,
    "b": 75.622,
    "c": 132.321,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.100,1.900],
    "number_observations_unique": 30821,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 17.800
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 12.150
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 13102,
      "number_observations_unique": 2795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.680
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 19889,
      "number_observations_unique": 3021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.580
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 30968,
      "number_observations_unique": 3061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 41124,
      "number_observations_unique": 3039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.490
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 44336,
      "number_observations_unique": 3076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.360
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 44684,
      "number_observations_unique": 3079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 10.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.470
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations": 45096,
      "number_observations_unique": 3096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 14.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.490
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations": 45648,
      "number_observations_unique": 3126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 20.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.480
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.250],
      "number_observations": 45925,
      "number_observations_unique": 3160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 31.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.250
        }
      ]
    },
    {
      "resolution_limits": [38.100,4.090],
      "number_observations": 46641,
      "number_observations_unique": 3368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 43.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	38.100	38.100	2.050
High resolution limit [Å]	1.900	4.090	1.970
R(merge)	0.0800	0.0570	0.2180
Completeness [%]	99.4	100.0	99.3
Multiplicity	12.2	13.6	6.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
38.100	-	4.090	0.0570	100.0	13.6
4.090	-	3.250	0.0630	100.0	14.3
3.250	-	2.840	0.0890	100.0	14.5
2.840	-	2.580	0.1240	100.0	14.5
2.580	-	2.390	0.1480	100.0	14.5
2.390	-	2.250	0.1670	100.0	14.4
2.250	-	2.140	0.1860	100.0	13.5
2.140	-	2.050	0.1970	100.0	10.1
2.050	-	1.970	0.2180	99.3	6.6
1.970	-	1.900	0.2540	92.7	4.7