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

Data quality metrics extracted from 8w8n.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": "2c8103c5e684fae1be9070c0094b5b51",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 184.422,
    "b": 103.704,
    "c": 295.444,
    "alpha": 90.00,
    "beta": 98.67,
    "gamma": 90.00
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.693],
    "number_observations_unique": 147743,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 10.818
      },
      {
        "type": "Completeness",
        "value": 97.2
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.75,2.70],
      "number_observations_unique": 5285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.895
        },
        {
          "type": "R(meas)",
          "value": 1.075
        },
        {
          "type": "R(pim)",
          "value": 0.587
        },
        {
          "type": "Completeness",
          "value": 70.3
        },
        {
          "type": "Redundancy",
          "value": 2.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.629
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.75],
      "number_observations_unique": 6381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.858
        },
        {
          "type": "R(meas)",
          "value": 1.028
        },
        {
          "type": "R(pim)",
          "value": 0.559
        },
        {
          "type": "Completeness",
          "value": 83.9
        },
        {
          "type": "Redundancy",
          "value": 2.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.666
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.80],
      "number_observations_unique": 7053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.849
        },
        {
          "type": "R(meas)",
          "value": 1.012
        },
        {
          "type": "R(pim)",
          "value": 0.543
        },
        {
          "type": "Completeness",
          "value": 94.0
        },
        {
          "type": "Redundancy",
          "value": 2.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.697
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.85],
      "number_observations_unique": 7430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.819
        },
        {
          "type": "R(meas)",
          "value": 0.968
        },
        {
          "type": "R(pim)",
          "value": 0.510
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.747
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.91],
      "number_observations_unique": 7514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.727
        },
        {
          "type": "R(meas)",
          "value": 0.852
        },
        {
          "type": "R(pim)",
          "value": 0.439
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    },
    {
      "resolution_limits": [3.04,2.97],
      "number_observations_unique": 7540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.639
        },
        {
          "type": "R(meas)",
          "value": 0.751
        },
        {
          "type": "R(pim)",
          "value": 0.388
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.04],
      "number_observations_unique": 7607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.580
        },
        {
          "type": "R(meas)",
          "value": 0.672
        },
        {
          "type": "R(pim)",
          "value": 0.335
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.887
        }
      ]
    },
    {
      "resolution_limits": [3.20,3.12],
      "number_observations_unique": 7553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.570
        },
        {
          "type": "R(pim)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [3.30,3.20],
      "number_observations_unique": 7528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "R(meas)",
          "value": 0.453
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [3.40,3.30],
      "number_observations_unique": 7589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [3.52,3.40],
      "number_observations_unique": 7594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.52],
      "number_observations_unique": 7568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.66],
      "number_observations_unique": 7530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.83],
      "number_observations_unique": 7606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [4.29,4.03],
      "number_observations_unique": 7594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.62,4.29],
      "number_observations_unique": 7631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [5.08,4.62],
      "number_observations_unique": 7594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [5.81,5.08],
      "number_observations_unique": 7662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [7.32,5.81],
      "number_observations_unique": 7674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.32],
      "number_observations_unique": 7810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.693	7.320	2.750
R(merge)	0.1280	0.0640	0.8580
R(meas)	-	0.0740	1.0280
R(pim)	-	0.0360	0.5590
CC(1/2)	-	0.985	0.666
Completeness [%]	97.2	99.4	83.9
Multiplicity	3.9	4.1	2.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.320	0.0640	0.0740	0.0360	0.985	99.4	4.1
7.320	-	5.810	0.0690	0.0790	0.0390	0.983	100.0	4.1
5.810	-	5.080	0.0760	0.0860	0.0410	0.987	100.0	4.4
5.080	-	4.620	0.0750	0.0870	0.0430	0.985	100.0	4.0
4.620	-	4.290	0.0830	0.0950	0.0460	0.987	100.0	4.3
4.290	-	4.030	0.0990	0.1140	0.0550	0.985	99.9	4.3
4.030	-	3.830	0.1230	0.1410	0.0680	0.978	99.8	4.3
3.830	-	3.660	0.1510	0.1750	0.0870	0.974	99.8	3.9
3.660	-	3.520	0.1930	0.2220	0.1080	0.969	100.0	4.1
3.520	-	3.400	0.2470	0.2820	0.1350	0.966	100.0	4.2
3.400	-	3.300	0.3170	0.3620	0.1720	0.960	100.0	4.3
3.300	-	3.200	0.3980	0.4530	0.2150	0.945	100.0	4.3
3.200	-	3.120	0.4990	0.5700	0.2730	0.919	100.0	4.2
3.120	-	3.040	0.5800	0.6720	0.3350	0.887	99.9	3.8
3.040	-	2.970	0.6390	0.7510	0.3880	0.860	99.8	3.6
2.970	-	2.910	0.7270	0.8520	0.4390	0.823	99.4	3.5
2.910	-	2.850	0.8190	0.9680	0.5100	0.747	98.0	3.3
2.850	-	2.800	0.8490	1.0120	0.5430	0.697	94.0	2.9
2.800	-	2.750	0.8580	1.0280	0.5590	0.666	83.9	2.6
2.750	-	2.700	0.8950	1.0750	0.5870	0.629	70.3	2.5