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

Data quality metrics extracted from 8tpe.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": "ddb2a540b96464009b02747724bb66c5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.743,
    "b": 54.064,
    "c": 115.330,
    "alpha": 90.0,
    "beta": 101.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.59],
    "number_observations": 613614,
    "number_observations_unique": 71237,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.221
      },
      {
        "type": "R(meas)",
        "value": 0.234
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 3.5
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 8.6
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.62,1.59],
      "number_observations_unique": 3211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.525
        },
        {
          "type": "R(meas)",
          "value": 2.909
        },
        {
          "type": "R(pim)",
          "value": 1.411
        },
        {
          "type": "Completeness",
          "value": 91.1
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.238
        }
      ]
    },
    {
      "resolution_limits": [1.65,1.62],
      "number_observations_unique": 3481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.591
        },
        {
          "type": "R(meas)",
          "value": 2.924
        },
        {
          "type": "R(pim)",
          "value": 1.324
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.225
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.65],
      "number_observations_unique": 3539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.976
        },
        {
          "type": "R(meas)",
          "value": 3.290
        },
        {
          "type": "R(pim)",
          "value": 1.374
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 4.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.274
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.68],
      "number_observations_unique": 3613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.781
        },
        {
          "type": "R(meas)",
          "value": 3.028
        },
        {
          "type": "R(pim)",
          "value": 1.174
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 5.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.424
        }
      ]
    },
    {
      "resolution_limits": [1.75,1.71],
      "number_observations_unique": 3531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.507
        },
        {
          "type": "R(meas)",
          "value": 2.705
        },
        {
          "type": "R(pim)",
          "value": 0.999
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.529
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.75],
      "number_observations_unique": 3559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.074
        },
        {
          "type": "R(meas)",
          "value": 2.221
        },
        {
          "type": "R(pim)",
          "value": 0.779
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 7.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.598
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.79],
      "number_observations_unique": 3490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.183
        },
        {
          "type": "R(meas)",
          "value": 2.330
        },
        {
          "type": "R(pim)",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 8.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.610
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.84],
      "number_observations_unique": 3611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.752
        },
        {
          "type": "R(meas)",
          "value": 1.850
        },
        {
          "type": "R(pim)",
          "value": 0.587
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 9.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.89],
      "number_observations_unique": 3594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.320
        },
        {
          "type": "R(meas)",
          "value": 1.391
        },
        {
          "type": "R(pim)",
          "value": 0.434
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 10.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.887
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.94],
      "number_observations_unique": 3586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.991
        },
        {
          "type": "R(meas)",
          "value": 1.044
        },
        {
          "type": "R(pim)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 10.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.00],
      "number_observations_unique": 3571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.758
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 10.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.16,2.07],
      "number_observations_unique": 3568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "R(meas)",
          "value": 0.592
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 9.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.16],
      "number_observations_unique": 3590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "R(pim)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 9.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.26],
      "number_observations_unique": 3562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "R(meas)",
          "value": 0.367
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 10.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.38],
      "number_observations_unique": 3605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 10.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.72,2.52],
      "number_observations_unique": 3595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 10.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.72],
      "number_observations_unique": 3605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 9.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.43,2.99],
      "number_observations_unique": 3617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 10.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.32,3.43],
      "number_observations_unique": 3574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 9.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.32],
      "number_observations_unique": 3735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 10.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.650
High resolution limit [Å]	1.590	4.320	1.620
R(merge)	0.2210	0.0850	2.5910
R(meas)	0.2340	0.0900	2.9240
R(pim)	0.0760	0.0280	1.3240
CC(1/2)	1.000	0.996	0.225
Completeness [%]	98.3	98.9	95.8
Multiplicity	8.6	10.2	4.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.320	0.0850	0.0900	0.0280	0.996	98.9	10.2
4.320	-	3.430	0.0920	0.0970	0.0300	0.997	97.8	9.9
3.430	-	2.990	0.1190	0.1250	0.0380	0.996	99.2	10.6
2.990	-	2.720	0.1570	0.1660	0.0520	0.994	98.3	9.9
2.720	-	2.520	0.2110	0.2220	0.0680	0.993	98.9	10.2
2.520	-	2.380	0.2790	0.2930	0.0900	0.989	99.5	10.4
2.380	-	2.260	0.3490	0.3670	0.1130	0.984	99.5	10.4
2.260	-	2.160	0.4390	0.4630	0.1450	0.974	98.5	9.8
2.160	-	2.070	0.5610	0.5920	0.1870	0.958	98.5	9.6
2.070	-	2.000	0.7580	0.7990	0.2510	0.941	99.2	10.0
2.000	-	1.940	0.9910	1.0440	0.3250	0.904	99.2	10.1
1.940	-	1.890	1.3200	1.3910	0.4340	0.887	99.2	10.0
1.890	-	1.840	1.7520	1.8500	0.5870	0.818	99.3	9.7
1.840	-	1.790	2.1830	2.3300	0.8000	0.610	97.9	8.0
1.790	-	1.750	2.0740	2.2210	0.7790	0.598	98.4	7.6
1.750	-	1.710	2.5070	2.7050	0.9990	0.529	98.8	6.7
1.710	-	1.680	2.7810	3.0280	1.1740	0.424	98.9	5.8
1.680	-	1.650	2.9760	3.2900	1.3740	0.274	98.5	4.9
1.650	-	1.620	2.5910	2.9240	1.3240	0.225	95.8	4.0
1.620	-	1.590	2.5250	2.9090	1.4110	0.238	91.1	3.4