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

Data quality metrics extracted from 6xgl.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": "7e7026f6d4048a6789d1ac9e9b1adf53",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 68.816,
    "b": 68.816,
    "c": 60.564,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.150],
    "number_observations": 41936,
    "number_observations_unique": 4722,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.127
      },
      {
        "type": "R(pim)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 6.000
      },
      {
        "type": "Completeness",
        "value": 87.300
      },
      {
        "type": "Redundancy",
        "value": 8.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.200,3.150],
      "number_observations_unique": 154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.414
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 55.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.224
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 60.400
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.260],
      "number_observations_unique": 170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "R(meas)",
          "value": 0.421
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 63.900
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.330],
      "number_observations_unique": 205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 70.700
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.390],
      "number_observations_unique": 194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "R(meas)",
          "value": 0.496
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 72.700
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.470],
      "number_observations_unique": 189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "R(meas)",
          "value": 0.496
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 73.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.550],
      "number_observations_unique": 223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.554
        },
        {
          "type": "R(meas)",
          "value": 0.595
        },
        {
          "type": "R(pim)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 79.100
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.640],
      "number_observations_unique": 221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.787
        },
        {
          "type": "R(meas)",
          "value": 0.841
        },
        {
          "type": "R(pim)",
          "value": 0.289
        },
        {
          "type": "Completeness",
          "value": 83.700
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.730],
      "number_observations_unique": 236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.605
        },
        {
          "type": "R(meas)",
          "value": 0.647
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.840],
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "R(meas)",
          "value": 0.621
        },
        {
          "type": "R(pim)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.970],
      "number_observations_unique": 263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "R(meas)",
          "value": 0.508
        },
        {
          "type": "R(pim)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.110],
      "number_observations_unique": 281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "R(meas)",
          "value": 0.489
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.270],
      "number_observations_unique": 248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.457
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.470],
      "number_observations_unique": 272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.353
        },
        {
          "type": "R(meas)",
          "value": 0.371
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.700],
      "number_observations_unique": 273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.283
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.000],
      "number_observations_unique": 273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [5.930,5.380],
      "number_observations_unique": 275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.930],
      "number_observations_unique": 267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.780],
      "number_observations_unique": 266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.540],
      "number_observations_unique": 261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.150	8.540	3.200
R(merge)	0.1190	0.0740	0.2090
R(meas)	0.1270	0.0800	0.2240
R(pim)	0.0420	0.0280	0.0780
CC(1/2)	-	0.995	0.974
Completeness [%]	87.3	96.0	60.4
Multiplicity	8.9	9.5	6.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.540	0.0740	0.0800	0.0280	0.995	96.0	9.5
8.540	-	6.780	0.1010	0.1080	0.0350	0.991	99.6	9.9
6.780	-	5.930	0.1510	0.1590	0.0490	0.986	100.0	10.6
5.930	-	5.380	0.1610	0.1690	0.0510	0.980	100.0	11.0
5.380	-	5.000	0.1880	0.1980	0.0610	0.981	100.0	10.3
5.000	-	4.700	0.2680	0.2830	0.0900	0.977	100.0	10.0
4.700	-	4.470	0.3530	0.3710	0.1140	0.957	100.0	10.5
4.470	-	4.270	0.4340	0.4570	0.1410	0.949	100.0	10.5
4.270	-	4.110	0.4640	0.4890	0.1520	0.946	100.0	10.3
4.110	-	3.970	0.4820	0.5080	0.1610	0.935	100.0	9.8
3.970	-	3.840	0.5820	0.6210	0.2110	0.896	99.0	8.2
3.840	-	3.730	0.6050	0.6470	0.2220	0.881	92.5	7.7
3.730	-	3.640	0.7870	0.8410	0.2890	0.771	83.7	7.9
3.640	-	3.550	0.5540	0.5950	0.2100	0.885	79.1	7.3
3.550	-	3.470	0.4650	0.4960	0.1700	0.933	73.8	7.0
3.470	-	3.390	0.4630	0.4960	0.1750	0.942	72.7	7.0
3.390	-	3.330	0.3160	0.3390	0.1180	0.966	70.7	6.6
3.330	-	3.260	0.3920	0.4210	0.1480	0.913	63.9	6.1
3.260	-	3.200	0.2090	0.2240	0.0780	0.974	60.4	6.4
3.200	-	3.150	0.3820	0.4140	0.1540	0.930	55.0	5.6