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

Data quality metrics extracted from 7jne.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": "de0da339307a2ce8b023e36afe9fd553",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 37.261,
    "b": 95.872,
    "c": 117.008,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.5400],
    "number_observations_unique": 7047,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.246
      },
      {
        "type": "R(meas)",
        "value": 0.269
      },
      {
        "type": "R(pim)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 4.400
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.560],
      "number_observations_unique": 349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.042
        },
        {
          "type": "R(meas)",
          "value": 2.272
        },
        {
          "type": "R(pim)",
          "value": 0.975
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.412
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.600],
      "number_observations_unique": 325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.837
        },
        {
          "type": "R(meas)",
          "value": 2.028
        },
        {
          "type": "R(pim)",
          "value": 0.845
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.381
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.650],
      "number_observations_unique": 350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.779
        },
        {
          "type": "R(meas)",
          "value": 1.959
        },
        {
          "type": "R(pim)",
          "value": 0.807
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.443
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.700],
      "number_observations_unique": 347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.505
        },
        {
          "type": "R(meas)",
          "value": 1.656
        },
        {
          "type": "R(pim)",
          "value": 0.680
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.603
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.760],
      "number_observations_unique": 343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.275
        },
        {
          "type": "R(meas)",
          "value": 1.399
        },
        {
          "type": "R(pim)",
          "value": 0.569
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.814
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.820],
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.096
        },
        {
          "type": "R(meas)",
          "value": 1.202
        },
        {
          "type": "R(pim)",
          "value": 0.486
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.561
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.880],
      "number_observations_unique": 352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.946
        },
        {
          "type": "R(meas)",
          "value": 1.037
        },
        {
          "type": "R(pim)",
          "value": 0.419
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.598
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.960],
      "number_observations_unique": 361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.653
        },
        {
          "type": "R(meas)",
          "value": 0.713
        },
        {
          "type": "R(pim)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.708
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "R(meas)",
          "value": 0.578
        },
        {
          "type": "R(pim)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.834
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.120],
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.421
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.230],
      "number_observations_unique": 351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.340],
      "number_observations_unique": 347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.287
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.470],
      "number_observations_unique": 358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.630],
      "number_observations_unique": 340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.820],
      "number_observations_unique": 358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.060],
      "number_observations_unique": 355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [4.820,4.380],
      "number_observations_unique": 353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [5.510,4.820],
      "number_observations_unique": 368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [6.940,5.510],
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.940],
      "number_observations_unique": 401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.650
High resolution limit [Å]	2.540	6.940	2.600
R(merge)	0.2460	0.0970	1.8370
R(meas)	0.2690	0.1090	2.0280
R(pim)	0.1080	0.0470	0.8450
CC(1/2)	-	0.991	0.381
Completeness [%]	99.8	99.5	99.7
Multiplicity	6.0	5.1	5.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.940	0.0970	0.1090	0.0470	0.991	99.5	5.1
6.940	-	5.510	0.1650	0.1810	0.0730	0.975	100.0	5.9
5.510	-	4.820	0.1520	0.1650	0.0650	0.974	100.0	6.2
4.820	-	4.380	0.1260	0.1370	0.0540	0.989	100.0	6.3
4.380	-	4.060	0.1450	0.1580	0.0610	0.980	100.0	6.3
4.060	-	3.820	0.1860	0.2030	0.0790	0.977	100.0	6.4
3.820	-	3.630	0.2350	0.2550	0.0990	0.968	100.0	6.4
3.630	-	3.470	0.2380	0.2590	0.1000	0.978	100.0	6.5
3.470	-	3.340	0.2640	0.2870	0.1110	0.943	100.0	6.4
3.340	-	3.230	0.3200	0.3480	0.1350	0.939	100.0	6.5
3.230	-	3.120	0.3860	0.4210	0.1640	0.900	100.0	6.3
3.120	-	3.040	0.5300	0.5780	0.2260	0.834	100.0	6.3
3.040	-	2.960	0.6530	0.7130	0.2820	0.708	100.0	6.1
2.960	-	2.880	0.9460	1.0370	0.4190	0.598	100.0	5.9
2.880	-	2.820	1.0960	1.2020	0.4860	0.561	100.0	5.9
2.820	-	2.760	1.2750	1.3990	0.5690	0.814	100.0	5.9
2.760	-	2.700	1.5050	1.6560	0.6800	0.603	99.7	5.7
2.700	-	2.650	1.7790	1.9590	0.8070	0.443	99.4	5.7
2.650	-	2.600	1.8370	2.0280	0.8450	0.381	99.7	5.5
2.600	-	2.560	2.0420	2.2720	0.9750	0.412	96.9	5.0