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

Data quality metrics extracted from 4fmr.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": "68c2882c8d558a71f00266ca65db1c73",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 59.536,
    "b": 143.307,
    "c": 67.561,
    "alpha": 90.00,
    "beta": 94.35,
    "gamma": 90.00
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.682,2.25],
    "number_observations_unique": 52331,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 11.050
      },
      {
        "type": "Completeness",
        "value": 97.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 32721,
      "number_observations_unique": 9950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.889
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 36732,
      "number_observations_unique": 10044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.557
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "number_observations": 37836,
      "number_observations_unique": 10395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.530],
      "number_observations": 38927,
      "number_observations_unique": 11001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.670],
      "number_observations": 32930,
      "number_observations_unique": 9680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.830],
      "number_observations": 38501,
      "number_observations_unique": 10503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.050],
      "number_observations": 38371,
      "number_observations_unique": 10545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.360],
      "number_observations": 35186,
      "number_observations_unique": 10086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 17.1
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [4.830,3.840],
      "number_observations": 38659,
      "number_observations_unique": 10529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 25.2
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [29.682,4.830],
      "number_observations": 36782,
      "number_observations_unique": 10311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 27.3
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	29.682	29.682	2.420
High resolution limit [Å]	2.250	4.830	2.330
R(merge)	0.0780	0.0380	0.5570
Completeness [%]	97.5	96.2	98.5

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

Resolution [Å]			R(merge)	Completeness [%]
29.682	-	4.830	0.0380	96.2
4.830	-	3.840	0.0420	99.0
3.840	-	3.360	0.0620	97.1
3.360	-	3.050	0.0850	98.2
3.050	-	2.830	0.1440	98.5
2.830	-	2.670	0.2210	95.4
2.670	-	2.530	0.3140	98.5
2.530	-	2.420	0.4250	98.4
2.420	-	2.330	0.5570	98.5
2.330	-	2.250	0.8890	94.7