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

Data quality metrics extracted from 8cfw.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": "9fa7e0845357f7d53b3896f7b03124a7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 73.83,
    "b": 132.77,
    "c": 98.48,
    "alpha": 90.00,
    "beta": 100.94,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.12,1.61],
    "number_observations_unique": 234190,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 10.87
      },
      {
        "type": "Completeness",
        "value": 97.3
      },
      {
        "type": "Redundancy",
        "value": 4.66
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.61],
      "number_observations_unique": 36900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.3219999999999998
        },
        {
          "type": "R(meas)",
          "value": 1.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.47200000000000003
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.71],
      "number_observations_unique": 35308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.8290000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.9309999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.7070000000000001
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.82],
      "number_observations_unique": 33033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.47
        },
        {
          "type": "R(meas)",
          "value": 0.527
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [2.16,1.97],
      "number_observations_unique": 30489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.28300000000000003
        },
        {
          "type": "CC(1/2)",
          "value": 0.9590000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.16],
      "number_observations_unique": 27736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.14300000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "CC(1/2)",
          "value": 0.9840000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.41],
      "number_observations_unique": 24578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08900000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.10099999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.41,2.78],
      "number_observations_unique": 20876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.8,3.41],
      "number_observations_unique": 16232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.036000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [46.12,4.80],
      "number_observations_unique": 9038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027999999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.120	46.120	1.820
High resolution limit [Å]	1.610	4.800	1.710
R(merge)	0.0870	0.0280	0.8290
R(meas)	0.0980	0.0310	0.9310
CC(1/2)	0.998	0.999	0.707
Completeness [%]	97.3	-	-
Multiplicity	4.7	-	-

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)
46.120	-	4.800	0.0280	0.0310	0.999
4.800	-	3.410	0.0320	0.0360	0.999
3.410	-	2.780	0.0530	0.0590	0.997
2.780	-	2.410	0.0890	0.1010	0.994
2.410	-	2.160	0.1430	0.1630	0.984
2.160	-	1.970	0.2510	0.2830	0.959
1.970	-	1.820	0.4700	0.5270	0.888
1.820	-	1.710	0.8290	0.9310	0.707
1.710	-	1.610	1.3220	1.5000	0.472