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

Data quality metrics extracted from 6pfx.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": "7bb5d74f568d1c848f91f078af46eb0a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 74.255,
    "b": 76.434,
    "c": 78.400,
    "alpha": 90.000,
    "beta": 117.725,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.04,1.50],
    "number_observations_unique": 121042,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 15.8
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.500],
      "number_observations_unique": 5948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.749
        },
        {
          "type": "R(meas)",
          "value": 0.900
        },
        {
          "type": "R(pim)",
          "value": 0.492
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.655
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.530],
      "number_observations_unique": 6041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.740
        },
        {
          "type": "R(meas)",
          "value": 0.883
        },
        {
          "type": "R(pim)",
          "value": 0.474
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.660
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.550],
      "number_observations_unique": 6111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.686
        },
        {
          "type": "R(meas)",
          "value": 0.813
        },
        {
          "type": "R(pim)",
          "value": 0.429
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.685
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.580],
      "number_observations_unique": 6072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.621
        },
        {
          "type": "R(meas)",
          "value": 0.733
        },
        {
          "type": "R(pim)",
          "value": 0.382
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.738
        }
      ]
    },
    {
      "resolution_limits": [1.650,1.620],
      "number_observations_unique": 6068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "R(meas)",
          "value": 0.639
        },
        {
          "type": "R(pim)",
          "value": 0.332
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.650],
      "number_observations_unique": 6154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.500
        },
        {
          "type": "R(meas)",
          "value": 0.591
        },
        {
          "type": "R(pim)",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.690],
      "number_observations_unique": 6067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.730],
      "number_observations_unique": 6050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "R(pim)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.780],
      "number_observations_unique": 5998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.368
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.830],
      "number_observations_unique": 6084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.890],
      "number_observations_unique": 6087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.274
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.960],
      "number_observations_unique": 6006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.040],
      "number_observations_unique": 6084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.130],
      "number_observations_unique": 6060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.240],
      "number_observations_unique": 6023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.380],
      "number_observations_unique": 5923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.560],
      "number_observations_unique": 6026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.820],
      "number_observations_unique": 6047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.230],
      "number_observations_unique": 6067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [33.04,4.070],
      "number_observations_unique": 6126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	33.040	33.040	1.550
High resolution limit [Å]	1.500	4.070	1.530
R(merge)	0.1170	0.0570	0.7400
R(meas)	-	0.0690	0.8830
R(pim)	0.0760	0.0380	0.4740
CC(1/2)	-	0.993	0.660
Completeness [%]	98.0	96.6	98.4
Multiplicity	3.3	3.2	3.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
33.040	-	4.070	0.0570	0.0690	0.0380	0.993	96.6	3.2
4.070	-	3.230	0.0650	0.0780	0.0430	0.992	97.5	3.2
3.230	-	2.820	0.0820	0.0980	0.0530	0.988	97.2	3.3
2.820	-	2.560	0.0940	0.1130	0.0620	0.986	97.3	3.2
2.560	-	2.380	0.1040	0.1300	0.0750	0.980	96.1	2.8
2.380	-	2.240	0.1240	0.1500	0.0830	0.979	97.5	3.2
2.240	-	2.130	0.1440	0.1720	0.0920	0.974	97.8	3.4
2.130	-	2.040	0.1620	0.1920	0.1020	0.970	98.3	3.5
2.040	-	1.960	0.1930	0.2270	0.1190	0.960	98.0	3.7
1.960	-	1.890	0.2330	0.2740	0.1420	0.945	98.5	3.7
1.890	-	1.830	0.2720	0.3220	0.1700	0.926	98.8	3.5
1.830	-	1.780	0.3030	0.3680	0.2050	0.888	97.5	3.1
1.780	-	1.730	0.3440	0.4130	0.2240	0.866	98.4	3.3
1.730	-	1.690	0.4240	0.5030	0.2660	0.844	99.0	3.4
1.690	-	1.650	0.5000	0.5910	0.3100	0.801	99.1	3.5
1.650	-	1.620	0.5430	0.6390	0.3320	0.801	98.9	3.5
1.620	-	1.580	0.6210	0.7330	0.3820	0.738	99.1	3.5
1.580	-	1.550	0.6860	0.8130	0.4290	0.685	98.8	3.4
1.550	-	1.530	0.7400	0.8830	0.4740	0.660	98.4	3.2
1.530	-	1.500	0.7490	0.9000	0.4920	0.655	97.3	3.0