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

Data quality metrics extracted from 4id2.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": "240bd6def35f778ef3c1b1710306c981",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 67.254,
    "b": 74.421,
    "c": 71.206,
    "alpha": 90.00,
    "beta": 117.31,
    "gamma": 90.00
  },
  "wavelengths": [0.91840,0.97949,0.97927],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.947,2.15],
    "number_observations_unique": 16940,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 10.010
      },
      {
        "type": "Completeness",
        "value": 96.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 5725,
      "number_observations_unique": 3127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.766
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 6074,
      "number_observations_unique": 3250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.587
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.320],
      "number_observations": 5870,
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.420],
      "number_observations": 6184,
      "number_observations_unique": 3329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.550],
      "number_observations": 6118,
      "number_observations_unique": 3276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.710],
      "number_observations": 6279,
      "number_observations_unique": 3344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.920],
      "number_observations": 6059,
      "number_observations_unique": 3232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.210],
      "number_observations": 6084,
      "number_observations_unique": 3260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 17.3
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.670],
      "number_observations": 6005,
      "number_observations_unique": 3234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 24.9
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [24.947,4.610],
      "number_observations": 6203,
      "number_observations_unique": 3324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 31.2
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	24.947	24.947	2.320
High resolution limit [Å]	2.150	4.610	2.230
R(merge)	0.0480	0.0180	0.5870
Completeness [%]	96.5	96.8	97.3

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

Resolution [Å]			R(merge)	Completeness [%]
24.947	-	4.610	0.0180	96.8
4.610	-	3.670	0.0270	96.5
3.670	-	3.210	0.0390	97.1
3.210	-	2.920	0.0760	97.7
2.920	-	2.710	0.1540	98.2
2.710	-	2.550	0.2390	97.6
2.550	-	2.420	0.3960	97.7
2.420	-	2.320	0.4490	97.2
2.320	-	2.230	0.5870	97.3
2.230	-	2.150	0.7660	89.4