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

Data quality metrics extracted from 4w56.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": "c6676c22ce18896d36253fff09d388d9",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 60.36,
    "b": 60.36,
    "c": 96.82,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.11600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.63],
    "number_observations": 226096,
    "number_observations_unique": 30214,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "R(meas)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 22.090
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 8.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.630],
      "number_observations": 36773,
      "number_observations_unique": 4174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "R(meas)",
          "value": 0.506
        },
        {
          "type": "I/SigI",
          "value": 5.340
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.730],
      "number_observations": 34510,
      "number_observations_unique": 3888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 7.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.850],
      "number_observations": 32968,
      "number_observations_unique": 3714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 12.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.000],
      "number_observations": 35811,
      "number_observations_unique": 4042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 20.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.240],
      "number_observations": 36187,
      "number_observations_unique": 4166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 29.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.680],
      "number_observations": 22673,
      "number_observations_unique": 2710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 37.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.630,3.280],
      "number_observations": 17667,
      "number_observations_unique": 2126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 50.760
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.630],
      "number_observations": 8745,
      "number_observations_unique": 1102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 51.340
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [50.0,10.000],
      "number_observations": 762,
      "number_observations_unique": 129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 44.380
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.630	10.000	1.730
R(merge)	0.0650	0.0270	0.3110
R(meas)	0.0690	0.0300	0.3300
Completeness [%]	99.9	89.6	100.0
Multiplicity	8.7	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
50.000	-	10.000	0.0270	0.0300	89.6
10.000	-	4.630	0.0300	0.0330	99.2
4.630	-	3.280	0.0330	0.0350	99.8
3.280	-	2.680	0.0480	0.0510	100.0
2.680	-	2.240	0.0660	0.0700	100.0
2.240	-	2.000	0.1000	0.1070	100.0
2.000	-	1.850	0.1830	0.1940	100.0
1.850	-	1.730	0.3110	0.3300	100.0
1.730	-	1.630	0.4770	0.5060	100.0