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

Data quality metrics extracted from 2qg3.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": "aef1305bad3d2a7da188146f5ab4e2c1",
  "space_group_name": "P 42",
  "unit_cell": {
    "a": 59.334,
    "b": 59.334,
    "c": 109.102,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97911,0.88557,0.97951,0.97922],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.628,1.95],
    "number_observations_unique": 27454,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.06,1.95],
      "number_observations": 14992,
      "number_observations_unique": 3997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.756
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.06],
      "number_observations": 14289,
      "number_observations_unique": 3792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.18],
      "number_observations": 13333,
      "number_observations_unique": 3550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.33],
      "number_observations": 12407,
      "number_observations_unique": 3292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.52],
      "number_observations": 11531,
      "number_observations_unique": 3055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.76],
      "number_observations": 10408,
      "number_observations_unique": 2756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [3.56,3.08],
      "number_observations": 9179,
      "number_observations_unique": 2445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 10.5
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [4.36,3.56],
      "number_observations": 7692,
      "number_observations_unique": 2070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [6.17,4.36],
      "number_observations": 5868,
      "number_observations_unique": 1604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 19.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [28.628,6.17],
      "number_observations": 3247,
      "number_observations_unique": 893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 21.7
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	28.628	28.628	2.180
High resolution limit [Å]	1.950	6.170	2.060
R(merge)	0.0880	0.0220	0.5380
Completeness [%]	99.8	98.8	99.8
Multiplicity	3.7	3.6	3.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
28.628	-	6.170	0.0220	98.8	3.6
6.170	-	4.360	0.0310	99.7	3.7
4.360	-	3.560	0.0450	99.9	3.7
3.560	-	3.080	0.0650	99.9	3.8
3.080	-	2.760	0.1040	99.9	3.8
2.760	-	2.520	0.1730	100.0	3.8
2.520	-	2.330	0.2710	99.9	3.8
2.330	-	2.180	0.3580	99.9	3.8
2.180	-	2.060	0.5380	99.8	3.8
2.060	-	1.950	0.7560	99.8	3.8