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

Data quality metrics extracted from 4q1v.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": "0fa2fd3b574bcb463a49fb5dea973d8d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 92.487,
    "b": 133.703,
    "c": 159.127,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.304,2.48],
    "number_observations_unique": 70624,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "I/SigI",
        "value": 6.840
      },
      {
        "type": "Completeness",
        "value": 99.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.570,2.480],
      "number_observations": 53251,
      "number_observations_unique": 13722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.570],
      "number_observations": 50833,
      "number_observations_unique": 13086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.761
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.670],
      "number_observations": 51927,
      "number_observations_unique": 13351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.574
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.790],
      "number_observations": 53497,
      "number_observations_unique": 13766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.431
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.940],
      "number_observations": 51394,
      "number_observations_unique": 13271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.120],
      "number_observations": 51761,
      "number_observations_unique": 13425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.360],
      "number_observations": 52421,
      "number_observations_unique": 13651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.700],
      "number_observations": 51437,
      "number_observations_unique": 13372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.310,4.230],
      "number_observations": 51679,
      "number_observations_unique": 13422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 13.2
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [49.304,5.310],
      "number_observations": 53482,
      "number_observations_unique": 13750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 13.8
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	49.304	49.304	2.670
High resolution limit [Å]	2.480	5.310	2.570
R(merge)	0.1520	0.0600	0.7610
Completeness [%]	99.7	99.6	99.9

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

Resolution [Å]			R(merge)	Completeness [%]
49.304	-	5.310	0.0600	99.6
5.310	-	4.230	0.0730	99.6
4.230	-	3.700	0.0950	99.6
3.700	-	3.360	0.1260	99.6
3.360	-	3.120	0.1980	99.7
3.120	-	2.940	0.3030	99.8
2.940	-	2.790	0.4310	99.9
2.790	-	2.670	0.5740	99.9
2.670	-	2.570	0.7610	99.9
2.570	-	2.480	0.9190	100.0