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

Data quality metrics extracted from 2ns8.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": "74cc0eaaca3510bea8d0204600de429f",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 77.89,
    "b": 200.59,
    "c": 65.28,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,2.550],
    "number_observations_unique": 33932,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09
      },
      {
        "type": "I/SigI",
        "value": 14.930
      },
      {
        "type": "Completeness",
        "value": 99.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.71,2.55],
      "number_observations": 26231,
      "number_observations_unique": 5316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.71],
      "number_observations": 25159,
      "number_observations_unique": 5077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.89],
      "number_observations": 23388,
      "number_observations_unique": 4730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [3.42,3.12],
      "number_observations": 21648,
      "number_observations_unique": 4384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 11.8
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.42],
      "number_observations": 19524,
      "number_observations_unique": 3969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 19.0
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [4.40,3.82],
      "number_observations": 17332,
      "number_observations_unique": 3565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 25.8
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [5.37,4.40],
      "number_observations": 14691,
      "number_observations_unique": 3029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 28.1
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [40.0,5.37],
      "number_observations": 11401,
      "number_observations_unique": 2401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 27.1
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.890
High resolution limit [Å]	2.550	5.370	2.710
R(merge)	0.0900	0.0470	0.3360
Completeness [%]	99.4	99.8	99.6

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

Resolution [Å]			R(merge)	Completeness [%]
40.000	-	5.370	0.0470	99.8
5.370	-	4.400	0.0470	99.8
4.400	-	3.820	0.0510	99.7
3.820	-	3.420	0.0770	99.7
3.420	-	3.120	0.1350	99.7
3.120	-	2.890	0.2370	99.7
2.890	-	2.710	0.3360	99.6
2.710	-	2.550	0.4830	98.2