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

Data quality metrics extracted from 8d01.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": "28bc36bb7b6005547cefc2835eb4c89e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 260.367,
    "b": 45.151,
    "c": 84.610,
    "alpha": 90.000,
    "beta": 98.609,
    "gamma": 90.000
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.4600],
    "number_observations_unique": 34904,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.346
      },
      {
        "type": "R(meas)",
        "value": 0.379
      },
      {
        "type": "R(pim)",
        "value": 0.151
      },
      {
        "type": "I/SigI",
        "value": 4.800
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.671
        },
        {
          "type": "R(meas)",
          "value": 1.836
        },
        {
          "type": "R(pim)",
          "value": 0.752
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.349
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 1722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.551
        },
        {
          "type": "R(meas)",
          "value": 1.712
        },
        {
          "type": "R(pim)",
          "value": 0.717
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.430
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.392
        },
        {
          "type": "R(meas)",
          "value": 1.524
        },
        {
          "type": "R(pim)",
          "value": 0.612
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.506
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 1715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.242
        },
        {
          "type": "R(meas)",
          "value": 1.365
        },
        {
          "type": "R(pim)",
          "value": 0.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.521
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 1738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.122
        },
        {
          "type": "R(meas)",
          "value": 1.230
        },
        {
          "type": "R(pim)",
          "value": 0.497
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.697
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 1742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.018
        },
        {
          "type": "R(meas)",
          "value": 1.107
        },
        {
          "type": "R(pim)",
          "value": 0.431
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.733
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 1683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.873
        },
        {
          "type": "R(meas)",
          "value": 0.950
        },
        {
          "type": "R(pim)",
          "value": 0.370
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.718
        },
        {
          "type": "R(meas)",
          "value": 0.781
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.853
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 1730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.580
        },
        {
          "type": "R(meas)",
          "value": 0.631
        },
        {
          "type": "R(pim)",
          "value": 0.247
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 1741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "R(meas)",
          "value": 0.505
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 1745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 1725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.325
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 1760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.286
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 1739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 1728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.210
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 1765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 1753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 1864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.460	6.780	2.540
R(merge)	0.3460	0.1290	1.5510
R(meas)	0.3790	0.1410	1.7120
R(pim)	0.1510	0.0560	0.7170
CC(1/2)	-	0.987	0.430
Completeness [%]	99.9	99.8	99.9
Multiplicity	6.1	6.0	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	-	6.780	0.1290	0.1410	0.0560	0.987	99.8	6.0
6.780	-	5.380	0.1300	0.1420	0.0550	0.986	100.0	6.6
5.380	-	4.700	0.1240	0.1360	0.0560	0.987	99.9	5.8
4.700	-	4.270	0.1230	0.1340	0.0530	0.987	99.9	6.2
4.270	-	3.970	0.1520	0.1650	0.0640	0.984	100.0	6.5
3.970	-	3.730	0.1930	0.2100	0.0810	0.980	99.9	6.5
3.730	-	3.550	0.2340	0.2550	0.1000	0.970	100.0	6.4
3.550	-	3.390	0.2610	0.2860	0.1150	0.964	100.0	6.0
3.390	-	3.260	0.2960	0.3250	0.1310	0.958	100.0	5.8
3.260	-	3.150	0.3820	0.4180	0.1670	0.945	100.0	6.0
3.150	-	3.050	0.4630	0.5050	0.1980	0.937	100.0	6.3
3.050	-	2.960	0.5800	0.6310	0.2470	0.929	100.0	6.3
2.960	-	2.890	0.7180	0.7810	0.3040	0.853	99.9	6.3
2.890	-	2.820	0.8730	0.9500	0.3700	0.804	99.9	6.3
2.820	-	2.750	1.0180	1.1070	0.4310	0.733	99.9	6.3
2.750	-	2.690	1.1220	1.2300	0.4970	0.697	99.9	5.9
2.690	-	2.640	1.2420	1.3650	0.5600	0.521	99.8	5.8
2.640	-	2.590	1.3920	1.5240	0.6120	0.506	100.0	5.9
2.590	-	2.540	1.5510	1.7120	0.7170	0.430	99.9	5.5
2.540	-	2.500	1.6710	1.8360	0.7520	0.349	99.9	5.8