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

Data quality metrics extracted from 8tab.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": "b6c646fdbdfcd6f06e7062626dd94783",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 169.146,
    "b": 169.146,
    "c": 55.913,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.25],
    "number_observations_unique": 22196,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.2
      },
      {
        "type": "I/SigI",
        "value": 4.3
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 10.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.29,2.25],
      "number_observations_unique": 1030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.422
        },
        {
          "type": "R(meas)",
          "value": 1.518
        },
        {
          "type": "R(pim)",
          "value": 0.515
        },
        {
          "type": "Completeness",
          "value": 92.6
        },
        {
          "type": "Redundancy",
          "value": 7.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.614
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.29],
      "number_observations_unique": 1051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.299
        },
        {
          "type": "R(meas)",
          "value": 1.387
        },
        {
          "type": "R(pim)",
          "value": 0.471
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 8.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.559
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.33],
      "number_observations_unique": 1096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.362
        },
        {
          "type": "R(meas)",
          "value": 1.459
        },
        {
          "type": "R(pim)",
          "value": 0.506
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 8.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.580
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.38],
      "number_observations_unique": 1082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.251
        },
        {
          "type": "R(meas)",
          "value": 1.332
        },
        {
          "type": "R(pim)",
          "value": 0.448
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 8.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.711
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.42],
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.342
        },
        {
          "type": "R(meas)",
          "value": 1.427
        },
        {
          "type": "R(pim)",
          "value": 0.475
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 8.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.682
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.48],
      "number_observations_unique": 1091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.134
        },
        {
          "type": "R(meas)",
          "value": 1.205
        },
        {
          "type": "R(pim)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 8.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.590
        }
      ]
    },
    {
      "resolution_limits": [2.60,2.53],
      "number_observations_unique": 1093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.997
        },
        {
          "type": "R(meas)",
          "value": 1.059
        },
        {
          "type": "R(pim)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 8.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.770
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.60],
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.835
        },
        {
          "type": "R(meas)",
          "value": 0.887
        },
        {
          "type": "R(pim)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 8.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.67],
      "number_observations_unique": 1106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.699
        },
        {
          "type": "R(meas)",
          "value": 0.746
        },
        {
          "type": "R(pim)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 8.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.75],
      "number_observations_unique": 1090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.535
        },
        {
          "type": "R(meas)",
          "value": 0.575
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 7.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.83],
      "number_observations_unique": 1106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.531
        },
        {
          "type": "R(pim)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 10.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.94],
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.420
        },
        {
          "type": "R(meas)",
          "value": 0.440
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.19,3.05],
      "number_observations_unique": 1106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.36,3.19],
      "number_observations_unique": 1111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 13.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.57,3.36],
      "number_observations_unique": 1111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 13.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.85,3.57],
      "number_observations_unique": 1126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.85],
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 10.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.85,4.23],
      "number_observations_unique": 1125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 11.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.10,4.85],
      "number_observations_unique": 1183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 12.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.10],
      "number_observations_unique": 1252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 12.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.250	6.100	2.290
R(merge)	0.2000	0.0770	1.2990
R(meas)	-	0.0800	1.3870
R(pim)	-	0.0220	0.4710
CC(1/2)	-	0.997	0.559
Completeness [%]	99.2	99.6	97.9
Multiplicity	10.3	12.5	8.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.100	0.0770	0.0800	0.0220	0.997	99.6	12.5
6.100	-	4.850	0.0960	0.1000	0.0290	0.995	99.8	12.8
4.850	-	4.230	0.0960	0.1010	0.0310	0.996	99.6	11.8
4.230	-	3.850	0.1140	0.1210	0.0390	0.994	98.1	10.1
3.850	-	3.570	0.1550	0.1620	0.0460	0.994	99.6	12.8
3.570	-	3.360	0.2000	0.2080	0.0570	0.993	99.6	13.6
3.360	-	3.190	0.2680	0.2790	0.0760	0.985	99.8	13.4
3.190	-	3.050	0.3400	0.3550	0.0990	0.980	100.0	12.5
3.050	-	2.940	0.4200	0.4400	0.1270	0.975	100.0	11.6
2.940	-	2.830	0.5050	0.5310	0.1610	0.954	99.9	10.5
2.830	-	2.750	0.5350	0.5750	0.2040	0.902	99.5	7.7
2.750	-	2.670	0.6990	0.7460	0.2530	0.844	99.8	8.4
2.670	-	2.600	0.8350	0.8870	0.2940	0.819	99.9	8.8
2.600	-	2.530	0.9970	1.0590	0.3500	0.770	99.9	8.8
2.530	-	2.480	1.1340	1.2050	0.4000	0.590	99.9	8.8
2.480	-	2.420	1.3420	1.4270	0.4750	0.682	99.7	8.7
2.420	-	2.380	1.2510	1.3320	0.4480	0.711	99.6	8.5
2.380	-	2.330	1.3620	1.4590	0.5060	0.580	99.3	8.1
2.330	-	2.290	1.2990	1.3870	0.4710	0.559	97.9	8.0
2.290	-	2.250	1.4220	1.5180	0.5150	0.614	92.6	7.9