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

Data quality metrics extracted from 4w87.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": "ac6965742be4fc4ff204df828a9a4dc0",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 96.504,
    "b": 96.504,
    "c": 95.857,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.45900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.150],
    "number_observations": 285791,
    "number_observations_unique": 53072,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.20
      },
      {
        "type": "R(meas)",
        "value": 0.223
      },
      {
        "type": "I/SigI",
        "value": 7.720
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 5.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.150],
      "number_observations": 44681,
      "number_observations_unique": 8433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.891
        },
        {
          "type": "R(meas)",
          "value": 1.350
        },
        {
          "type": "I/SigI",
          "value": 2.030
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.280],
      "number_observations": 43225,
      "number_observations_unique": 8055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.684
        },
        {
          "type": "R(meas)",
          "value": 0.985
        },
        {
          "type": "I/SigI",
          "value": 2.790
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.440],
      "number_observations": 39890,
      "number_observations_unique": 7427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "R(meas)",
          "value": 0.757
        },
        {
          "type": "I/SigI",
          "value": 4.250
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.630],
      "number_observations": 36202,
      "number_observations_unique": 6861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.501
        },
        {
          "type": "I/SigI",
          "value": 7.200
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [3.220,2.880],
      "number_observations": 33443,
      "number_observations_unique": 6290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.290
        },
        {
          "type": "I/SigI",
          "value": 11.910
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.220],
      "number_observations": 28741,
      "number_observations_unique": 5552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 18.340
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.540,3.720],
      "number_observations": 25590,
      "number_observations_unique": 4722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 20.730
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [6.400,4.540],
      "number_observations": 21815,
      "number_observations_unique": 3677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 27.950
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.400],
      "number_observations": 12204,
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.150	6.400	2.280
R(merge)	0.2000	-	0.6840
R(meas)	0.2230	0.0660	0.9850
Completeness [%]	97.6	99.7	97.1
Multiplicity	5.3	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
50.000	-	6.400	-	0.0660	99.7
6.400	-	4.540	0.0610	0.0840	99.7
4.540	-	3.720	0.0770	0.0890	99.2
3.720	-	3.220	0.0810	0.1500	98.5
3.220	-	2.880	0.1360	0.2900	97.9
2.880	-	2.630	0.2630	0.5010	97.1
2.630	-	2.440	0.4530	0.7570	97.0
2.440	-	2.280	0.6840	0.9850	97.1
2.280	-	2.150	0.8910	1.3500	96.1