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

Data quality metrics extracted from 6uom.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": "950911138487e3b0514ff63534e23777",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.8,
    "b": 80.4,
    "c": 55.5,
    "alpha": 90.0,
    "beta": 107.9,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.088,2.04],
    "number_observations_unique": 37845,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "R(meas)",
        "value": 0.093
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 1236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.650
        },
        {
          "type": "R(meas)",
          "value": 0.809
        },
        {
          "type": "R(pim)",
          "value": 0.474
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.468
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.090],
      "number_observations_unique": 1278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.611
        },
        {
          "type": "R(meas)",
          "value": 0.752
        },
        {
          "type": "R(pim)",
          "value": 0.431
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.596
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.120],
      "number_observations_unique": 1241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.569
        },
        {
          "type": "R(meas)",
          "value": 0.695
        },
        {
          "type": "R(pim)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.642
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.160],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.548
        },
        {
          "type": "R(meas)",
          "value": 0.658
        },
        {
          "type": "R(pim)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.699
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.210],
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.588
        },
        {
          "type": "R(pim)",
          "value": 0.309
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.787
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 1318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "R(meas)",
          "value": 0.549
        },
        {
          "type": "R(pim)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 1290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.849
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.370],
      "number_observations_unique": 1326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.444
        },
        {
          "type": "R(pim)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.430],
      "number_observations_unique": 1316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.389
        },
        {
          "type": "R(pim)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.500],
      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.580],
      "number_observations_unique": 1316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.252
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.670],
      "number_observations_unique": 1315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.780],
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.910],
      "number_observations_unique": 1322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.060],
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.250],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.500],
      "number_observations_unique": 1322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.410,3.850],
      "number_observations_unique": 1332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.550,4.410],
      "number_observations_unique": 1329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [25.000,5.550],
      "number_observations_unique": 1343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	25.088	25.000	2.120
High resolution limit [Å]	2.040	5.550	2.090
R(merge)	0.0790	0.0370	0.6110
R(meas)	0.0930	0.0440	0.7520
R(pim)	0.0470	0.0230	0.4310
CC(1/2)	-	0.993	0.596
Completeness [%]	99.1	98.7	95.4
Multiplicity	3.6	3.3	2.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
25.000	-	5.550	0.0370	0.0440	0.0230	0.993	98.7	3.3
5.550	-	4.410	0.0370	0.0430	0.0210	0.994	99.8	3.9
4.410	-	3.850	0.0360	0.0410	0.0200	0.995	99.9	4.0
3.850	-	3.500	0.0380	0.0440	0.0210	0.995	99.9	4.1
3.500	-	3.250	0.0450	0.0520	0.0250	0.992	99.9	4.1
3.250	-	3.060	0.0660	0.0760	0.0370	0.988	99.9	4.1
3.060	-	2.910	0.1070	0.1230	0.0600	0.971	99.7	4.1
2.910	-	2.780	0.1400	0.1610	0.0780	0.974	100.0	4.0
2.780	-	2.670	0.1810	0.2080	0.1010	0.966	100.0	4.0
2.670	-	2.580	0.2180	0.2520	0.1250	0.945	99.8	3.9
2.580	-	2.500	0.2690	0.3120	0.1540	0.927	100.0	3.8
2.500	-	2.430	0.3340	0.3890	0.1940	0.914	99.9	3.7
2.430	-	2.370	0.3790	0.4440	0.2270	0.876	100.0	3.6
2.370	-	2.310	0.4110	0.4820	0.2460	0.849	100.0	3.5
2.310	-	2.260	0.4670	0.5490	0.2820	0.791	99.6	3.5
2.260	-	2.210	0.4950	0.5880	0.3090	0.787	98.8	3.2
2.210	-	2.160	0.5480	0.6580	0.3580	0.699	97.7	2.9
2.160	-	2.120	0.5690	0.6950	0.3930	0.642	96.1	2.7
2.120	-	2.090	0.6110	0.7520	0.4310	0.596	95.4	2.4
2.090	-	2.050	0.6500	0.8090	0.4740	0.468	95.8	2.2