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

Data quality metrics extracted from 3wc1.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": "e4628babdb07ea4de09e5aa70dcc0611",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 96.53,
    "b": 96.53,
    "c": 300.39,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97906],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.786,4.180],
    "number_observations_unique": 12539,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "I/SigI",
        "value": 12.450
      },
      {
        "type": "Completeness",
        "value": 98.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.430,4.180],
      "number_observations": 19842,
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.956
        },
        {
          "type": "R(meas)",
          "value": 1.003
        },
        {
          "type": "I/SigI",
          "value": 2.480
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [4.730,4.430],
      "number_observations": 20647,
      "number_observations_unique": 1865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "R(meas)",
          "value": 0.569
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.110,4.730],
      "number_observations": 19560,
      "number_observations_unique": 1773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "I/SigI",
          "value": 6.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.590,5.110],
      "number_observations": 17584,
      "number_observations_unique": 1615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 8.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.590],
      "number_observations": 16072,
      "number_observations_unique": 1474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 10.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.190,6.240],
      "number_observations": 14140,
      "number_observations_unique": 1332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 16.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.750,7.190],
      "number_observations": 11834,
      "number_observations_unique": 1153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 26.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [12.180,8.750],
      "number_observations": 8681,
      "number_observations_unique": 911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 34.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [48.786,12.180],
      "number_observations": 4628,
      "number_observations_unique": 560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 33.730
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.786	48.786	4.730
High resolution limit [Å]	4.180	12.180	4.430
R(merge)	0.1210	0.0480	0.5430
R(meas)	-	0.0520	0.5690
Completeness [%]	98.8	94.9	100.0

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
48.786	-	12.180	0.0480	0.0520	94.9
12.180	-	8.750	0.0590	0.0620	100.0
8.750	-	7.190	0.0800	0.0840	100.0
7.190	-	6.240	0.1400	0.1470	100.0
6.240	-	5.590	0.2290	0.2400	100.0
5.590	-	5.110	0.2870	0.3010	100.0
5.110	-	4.730	0.3790	0.3980	100.0
4.730	-	4.430	0.5430	0.5690	100.0
4.430	-	4.180	0.9560	1.0030	94.0