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

Data quality metrics extracted from 7urz.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": "c9adb4978c11b84758ebfcd8aca94e56",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 81.343,
    "b": 81.343,
    "c": 180.042,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.000,3.450],
    "number_observations_unique": 8502,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.368
      },
      {
        "type": "R(meas)",
        "value": 0.403
      },
      {
        "type": "R(pim)",
        "value": 0.154
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 7.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.530,3.470],
      "number_observations_unique": 415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.273
        },
        {
          "type": "R(meas)",
          "value": 1.361
        },
        {
          "type": "R(pim)",
          "value": 0.462
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.650
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.530],
      "number_observations_unique": 412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.855
        },
        {
          "type": "R(meas)",
          "value": 0.913
        },
        {
          "type": "R(pim)",
          "value": 0.308
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.590],
      "number_observations_unique": 400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.767
        },
        {
          "type": "R(meas)",
          "value": 0.817
        },
        {
          "type": "R(pim)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.660],
      "number_observations_unique": 418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.343
        },
        {
          "type": "R(meas)",
          "value": 1.433
        },
        {
          "type": "R(pim)",
          "value": 0.483
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.726
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.740],
      "number_observations_unique": 407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.233
        },
        {
          "type": "R(meas)",
          "value": 1.316
        },
        {
          "type": "R(pim)",
          "value": 0.445
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.782
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.820],
      "number_observations_unique": 425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.949
        },
        {
          "type": "R(meas)",
          "value": 1.014
        },
        {
          "type": "R(pim)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.910],
      "number_observations_unique": 398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.697
        },
        {
          "type": "R(meas)",
          "value": 0.744
        },
        {
          "type": "R(pim)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [4.110,4.010],
      "number_observations_unique": 426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.787
        },
        {
          "type": "R(pim)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [4.230,4.110],
      "number_observations_unique": 414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.705
        },
        {
          "type": "R(meas)",
          "value": 0.764
        },
        {
          "type": "R(pim)",
          "value": 0.284
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [4.370,4.230],
      "number_observations_unique": 423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.785
        },
        {
          "type": "R(meas)",
          "value": 0.944
        },
        {
          "type": "R(pim)",
          "value": 0.493
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.082
        }
      ]
    },
    {
      "resolution_limits": [4.530,4.370],
      "number_observations_unique": 421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.484
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [4.710,4.530],
      "number_observations_unique": 412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.456
        },
        {
          "type": "R(meas)",
          "value": 0.489
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.854
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.710],
      "number_observations_unique": 433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "R(meas)",
          "value": 0.327
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [5.180,4.920],
      "number_observations_unique": 425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "R(meas)",
          "value": 0.403
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [5.510,5.180],
      "number_observations_unique": 433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "R(meas)",
          "value": 0.368
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [5.930,5.510],
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "R(pim)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [6.530,5.930],
      "number_observations_unique": 438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.304
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [7.470,6.530],
      "number_observations_unique": 445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [9.410,7.470],
      "number_observations_unique": 444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [60.000,9.410],
      "number_observations_unique": 494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	60.000	60.000	3.590
High resolution limit [Å]	3.450	9.410	3.530
R(merge)	0.3680	0.1160	0.8550
R(meas)	0.4030	0.1260	0.9130
R(pim)	0.1540	0.0470	0.3080
CC(1/2)	-	0.992	0.668
Completeness [%]	99.2	95.6	99.5
Multiplicity	7.3	6.4	7.5

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
60.000	-	9.410	0.1160	0.1260	0.0470	0.992	95.6	6.4
9.410	-	7.470	0.1600	0.1730	0.0640	0.990	97.8	6.6
7.470	-	6.530	0.2810	0.3030	0.1080	0.931	99.6	6.8
6.530	-	5.930	0.2820	0.3040	0.1070	0.938	99.8	7.1
5.930	-	5.510	0.4930	0.5290	0.1840	0.892	99.5	7.1
5.510	-	5.180	0.3440	0.3680	0.1250	0.952	99.1	7.3
5.180	-	4.920	0.3760	0.4030	0.1390	0.942	99.1	7.1
4.920	-	4.710	0.3050	0.3270	0.1140	0.947	100.0	7.3
4.710	-	4.530	0.4560	0.4890	0.1710	0.854	99.8	7.3
4.530	-	4.370	0.4520	0.4840	0.1670	0.930	99.3	7.3
4.370	-	4.230	0.7850	0.9440	0.4930	0.082	99.8	7.4
4.230	-	4.110	0.7050	0.7640	0.2840	0.881	99.5	7.8
4.110	-	4.010	0.7370	0.7870	0.2680	0.877	100.0	7.7
4.010	-	3.910	0.6970	0.7440	0.2530	0.873	100.0	7.9
3.910	-	3.820	0.9490	1.0140	0.3450	0.791	99.3	7.7
3.820	-	3.740	1.2330	1.3160	0.4450	0.782	100.0	7.8
3.740	-	3.660	1.3430	1.4330	0.4830	0.726	99.5	7.5
3.660	-	3.590	0.7670	0.8170	0.2730	0.707	99.3	7.9
3.590	-	3.530	0.8550	0.9130	0.3080	0.668	99.5	7.5
3.530	-	3.470	1.2730	1.3610	0.4620	0.650	99.0	7.5