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

Data quality metrics extracted from 2hbw.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": "9747143f3f779672286365055870fbb5",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 76.480,
    "b": 86.891,
    "c": 37.288,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97901,0.91837,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.007,1.050],
    "number_observations_unique": 116587,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 10.830
      },
      {
        "type": "Completeness",
        "value": 96.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.09,1.05],
      "number_observations": 49975,
      "number_observations_unique": 11021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.679
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 90.40
        }
      ]
    },
    {
      "resolution_limits": [1.13,1.09],
      "number_observations": 45120,
      "number_observations_unique": 9878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.522
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 93.30
        }
      ]
    },
    {
      "resolution_limits": [1.18,1.13],
      "number_observations": 49293,
      "number_observations_unique": 10690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [1.24,1.18],
      "number_observations": 50164,
      "number_observations_unique": 10824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [1.32,1.24],
      "number_observations": 54124,
      "number_observations_unique": 11613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [1.42,1.32],
      "number_observations": 52781,
      "number_observations_unique": 11257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.42],
      "number_observations": 56946,
      "number_observations_unique": 12073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 9.6
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [1.80,1.57],
      "number_observations": 57162,
      "number_observations_unique": 11681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [35.007,1.80],
      "number_observations": 92770,
      "number_observations_unique": 11550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 22.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	35.007	35.007	1.130
High resolution limit [Å]	1.050	1.800	1.090
R(merge)	0.0750	0.0730	0.5220
Completeness [%]	96.7	99.8	93.3

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

Resolution [Å]			R(merge)	Completeness [%]
35.007	-	1.800	0.0730	99.8
1.800	-	1.570	0.0980	99.2
1.570	-	1.420	0.1450	98.8
1.420	-	1.320	0.2010	97.8
1.320	-	1.240	0.2710	96.8
1.240	-	1.180	0.3290	96.0
1.180	-	1.130	0.3940	94.8
1.130	-	1.090	0.5220	93.3
1.090	-	1.050	0.6790	90.4