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

Data quality metrics extracted from 6mu7.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": "8da3147132ff6b6160f38abb3f0b4cab",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 131.51,
    "b": 131.51,
    "c": 314.34,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.500],
    "number_observations": 170402,
    "number_observations_unique": 58228,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 55.100
      },
      {
        "type": "Redundancy",
        "value": 2.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.659
        },
        {
          "type": "R(meas)",
          "value": 0.912
        },
        {
          "type": "R(pim)",
          "value": 0.628
        },
        {
          "type": "Completeness",
          "value": 3.100
        },
        {
          "type": "Redundancy",
          "value": 1.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.486
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.458
        },
        {
          "type": "R(meas)",
          "value": 0.631
        },
        {
          "type": "R(pim)",
          "value": 0.432
        },
        {
          "type": "Completeness",
          "value": 5.500
        },
        {
          "type": "Redundancy",
          "value": 1.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.627
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.749
        },
        {
          "type": "R(meas)",
          "value": 1.019
        },
        {
          "type": "R(pim)",
          "value": 0.687
        },
        {
          "type": "Completeness",
          "value": 8.100
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.454
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.723
        },
        {
          "type": "R(meas)",
          "value": 0.980
        },
        {
          "type": "R(pim)",
          "value": 0.657
        },
        {
          "type": "Completeness",
          "value": 10.700
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.584
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.996
        },
        {
          "type": "R(pim)",
          "value": 0.665
        },
        {
          "type": "Completeness",
          "value": 14.500
        },
        {
          "type": "Redundancy",
          "value": 1.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.567
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.799
        },
        {
          "type": "R(meas)",
          "value": 1.055
        },
        {
          "type": "R(pim)",
          "value": 0.681
        },
        {
          "type": "Completeness",
          "value": 18.300
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.661
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 1252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.900
        },
        {
          "type": "R(meas)",
          "value": 1.167
        },
        {
          "type": "R(pim)",
          "value": 0.733
        },
        {
          "type": "Completeness",
          "value": 23.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.729
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 1615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.960
        },
        {
          "type": "R(meas)",
          "value": 1.207
        },
        {
          "type": "R(pim)",
          "value": 0.720
        },
        {
          "type": "Completeness",
          "value": 30.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.705
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 2039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.276
        },
        {
          "type": "R(meas)",
          "value": 1.575
        },
        {
          "type": "R(pim)",
          "value": 0.905
        },
        {
          "type": "Completeness",
          "value": 38.700
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.670
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 2714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.100
        },
        {
          "type": "R(meas)",
          "value": 1.344
        },
        {
          "type": "R(pim)",
          "value": 0.756
        },
        {
          "type": "Completeness",
          "value": 51.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.798
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 4004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.048
        },
        {
          "type": "R(meas)",
          "value": 1.269
        },
        {
          "type": "R(pim)",
          "value": 0.702
        },
        {
          "type": "Completeness",
          "value": 76.100
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 4892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.962
        },
        {
          "type": "R(meas)",
          "value": 1.152
        },
        {
          "type": "R(pim)",
          "value": 0.620
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.837
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 4894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.635
        },
        {
          "type": "R(meas)",
          "value": 0.757
        },
        {
          "type": "R(pim)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 4880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.451
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 4801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.298
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 4831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 4824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 4815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 4801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 4692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 87.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    }
  ]

}

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]	2.500	6.780	2.540
R(merge)	0.0930	0.0550	0.4580
R(meas)	0.1110	0.0650	0.6310
R(pim)	0.0590	0.0340	0.4320
CC(1/2)	-	0.980	0.627
Completeness [%]	55.1	87.3	5.5
Multiplicity	2.9	3.1	1.4

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	0.0550	0.0650	0.0340	0.980	87.3	3.1
6.780	-	5.380	0.0650	0.0770	0.0400	0.983	90.6	3.2
5.380	-	4.700	0.0820	0.0980	0.0520	0.978	91.1	3.2
4.700	-	4.270	0.1010	0.1210	0.0660	0.974	91.1	3.2
4.270	-	3.970	0.1490	0.1780	0.0960	0.974	91.3	3.2
3.970	-	3.730	0.2500	0.2980	0.1590	0.960	91.3	3.2
3.730	-	3.550	0.3770	0.4510	0.2410	0.938	92.5	3.1
3.550	-	3.390	0.6350	0.7570	0.4030	0.907	92.4	3.1
3.390	-	3.260	0.9620	1.1520	0.6200	0.837	92.5	3.0
3.260	-	3.150	1.0480	1.2690	0.7020	0.829	76.1	2.8
3.150	-	3.050	1.1000	1.3440	0.7560	0.798	51.6	2.6
3.050	-	2.960	1.2760	1.5750	0.9050	0.670	38.7	2.5
2.960	-	2.890	0.9600	1.2070	0.7200	0.705	30.5	2.3
2.890	-	2.820	0.9000	1.1670	0.7330	0.729	23.8	2.0
2.820	-	2.750	0.7990	1.0550	0.6810	0.661	18.3	1.8
2.750	-	2.690	0.7370	0.9960	0.6650	0.567	14.5	1.6
2.690	-	2.640	0.7230	0.9800	0.6570	0.584	10.7	1.5
2.640	-	2.590	0.7490	1.0190	0.6870	0.454	8.1	1.5
2.590	-	2.540	0.4580	0.6310	0.4320	0.627	5.5	1.4
2.540	-	2.500	0.6590	0.9120	0.6280	0.486	3.1	1.3