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

Data quality metrics extracted from 4ttj.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": "5441a1b152910c9b4b292ca3e833bae6",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 120.696,
    "b": 120.696,
    "c": 239.538,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.95373],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.14,1.820],
    "number_observations": 1745809,
    "number_observations_unique": 93755,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.352
      },
      {
        "type": "R(meas)",
        "value": 0.363
      },
      {
        "type": "I/SigI",
        "value": 7.610
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 18.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.820],
      "number_observations": 238137,
      "number_observations_unique": 14191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.076
        },
        {
          "type": "R(meas)",
          "value": 1.109
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.930],
      "number_observations": 302823,
      "number_observations_unique": 14130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.744
        },
        {
          "type": "R(meas)",
          "value": 0.762
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.060],
      "number_observations": 269962,
      "number_observations_unique": 13149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.548
        },
        {
          "type": "R(meas)",
          "value": 0.562
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.230],
      "number_observations": 239583,
      "number_observations_unique": 12241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.440],
      "number_observations": 206762,
      "number_observations_unique": 11094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.730],
      "number_observations": 175664,
      "number_observations_unique": 9884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "I/SigI",
          "value": 10.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.150],
      "number_observations": 142207,
      "number_observations_unique": 8432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.430,3.850],
      "number_observations": 109747,
      "number_observations_unique": 6663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 13.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [48.14,5.430],
      "number_observations": 60924,
      "number_observations_unique": 3971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 12.9
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	48.140	48.140	2.060
High resolution limit [Å]	1.820	5.430	1.930
R(merge)	0.3520	0.2630	0.7440
R(meas)	0.3630	0.2720	0.7620
Completeness [%]	98.9	99.5	99.6
Multiplicity	18.6	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
48.140	-	5.430	0.2630	0.2720	99.5
5.430	-	3.850	0.2660	0.2750	100.0
3.850	-	3.150	0.2700	0.2790	100.0
3.150	-	2.730	0.3020	0.3110	99.9
2.730	-	2.440	0.3590	0.3700	99.9
2.440	-	2.230	0.4430	0.4550	99.8
2.230	-	2.060	0.5480	0.5620	99.7
2.060	-	1.930	0.7440	0.7620	99.6
1.930	-	1.820	1.0760	1.1090	94.1