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

Data quality metrics extracted from 4gn4.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": "9641192bf3885b21cbb89802e18b4d3d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.43,
    "b": 58.33,
    "c": 81.82,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54179],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.82,1.861],
    "number_observations_unique": 20797,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 29.2
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.960,1.861],
      "number_observations": 18275,
      "number_observations_unique": 2819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 3.40
        },
        {
          "type": "Completeness",
          "value": 94.1
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.960],
      "number_observations": 19721,
      "number_observations_unique": 2858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 5.00
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.080],
      "number_observations": 18666,
      "number_observations_unique": 2674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 7.60
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.220],
      "number_observations": 17771,
      "number_observations_unique": 2523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 9.70
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.400],
      "number_observations": 16376,
      "number_observations_unique": 2305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 13.60
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.1
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.630],
      "number_observations": 15000,
      "number_observations_unique": 2110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 18.00
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.1
        }
      ]
    },
    {
      "resolution_limits": [3.390,2.940],
      "number_observations": 13387,
      "number_observations_unique": 1879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 22.20
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.1
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.390],
      "number_observations": 11373,
      "number_observations_unique": 1605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 19.30
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.1
        }
      ]
    },
    {
      "resolution_limits": [5.880,4.160],
      "number_observations": 8750,
      "number_observations_unique": 1276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 21.60
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    },
    {
      "resolution_limits": [34.575,5.880],
      "number_observations": 4073,
      "number_observations_unique": 748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 15.70
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 5.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	81.820	34.575	2.080
High resolution limit [Å]	1.861	5.880	1.960
R(merge)	0.0390	0.0270	0.1510
Completeness [%]	99.1	99.4	100.0
Multiplicity	6.9	5.4	6.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
34.575	-	5.880	0.0270	99.4	5.4
5.880	-	4.160	0.0260	100.0	6.9
4.160	-	3.390	0.0300	100.0	7.1
3.390	-	2.940	0.0270	100.0	7.1
2.940	-	2.630	0.0370	100.0	7.1
2.630	-	2.400	0.0520	100.0	7.1
2.400	-	2.220	0.0730	100.0	7.0
2.220	-	2.080	0.0980	100.0	7.0
2.080	-	1.960	0.1510	100.0	6.9
1.960	-	1.861	0.2260	94.1	6.5