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

Data quality metrics extracted from 2qir.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": "9cb55236538e08cd99dc7b1c432bc87a",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 57.404,
    "b": 57.404,
    "c": 145.570,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.402,2.400],
    "number_observations_unique": 10187,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 13.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.53,2.40],
      "number_observations": 16407,
      "number_observations_unique": 1427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.50
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.53],
      "number_observations": 19455,
      "number_observations_unique": 1362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.30
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.68],
      "number_observations": 18447,
      "number_observations_unique": 1301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.20
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.87],
      "number_observations": 16918,
      "number_observations_unique": 1198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.10
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.10],
      "number_observations": 15896,
      "number_observations_unique": 1137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.00
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.39],
      "number_observations": 14148,
      "number_observations_unique": 1016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.90
        }
      ]
    },
    {
      "resolution_limits": [4.38,3.80],
      "number_observations": 12463,
      "number_observations_unique": 910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.70
        }
      ]
    },
    {
      "resolution_limits": [5.37,4.38],
      "number_observations": 10596,
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.30
        }
      ]
    },
    {
      "resolution_limits": [7.59,5.37],
      "number_observations": 8057,
      "number_observations_unique": 636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.70
        }
      ]
    },
    {
      "resolution_limits": [72.79,7.59],
      "number_observations": 4270,
      "number_observations_unique": 404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	53.402	72.790	2.680
High resolution limit [Å]	2.400	7.590	2.530
R(merge)	0.0810	0.0560	0.1800
Completeness [%]	100.0	99.8	100.0
Multiplicity	13.4	10.6	14.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
72.790	-	7.590	0.0560	99.8	10.6
7.590	-	5.370	0.0600	100.0	12.7
5.370	-	4.380	0.0520	100.0	13.3
4.380	-	3.800	0.0510	100.0	13.7
3.800	-	3.390	0.0610	100.0	13.9
3.390	-	3.100	0.0770	100.0	14.0
3.100	-	2.870	0.1020	100.0	14.1
2.870	-	2.680	0.1320	100.0	14.2
2.680	-	2.530	0.1800	100.0	14.3
2.530	-	2.400	0.2120	100.0	11.5