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

Data quality metrics extracted from 3omt.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": "02bd3aaac1203caf50a5bcd364292c9d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 39.855,
    "b": 44.882,
    "c": 86.408,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.8,1.650],
    "number_observations_unique": 19302,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 11.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.650],
      "number_observations_unique": 952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.895
        },
        {
          "type": "I/SigI",
          "value": 2.74
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.680],
      "number_observations_unique": 933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.200
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.710],
      "number_observations_unique": 939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.740],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.780],
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.820],
      "number_observations_unique": 932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.960],
      "number_observations_unique": 950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations_unique": 939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.150],
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.240],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.340],
      "number_observations_unique": 960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.460],
      "number_observations_unique": 975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.620],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.700
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.820],
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.110],
      "number_observations_unique": 989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [4.480,3.550],
      "number_observations_unique": 1012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [40.000,4.480],
      "number_observations_unique": 1081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	39.800	40.000	1.710
High resolution limit [Å]	1.650	4.480	1.680
R(merge)	0.0980	0.0340	0.7330
Completeness [%]	100.0	99.9	100.0
Multiplicity	11.5	10.8	11.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.000	-	4.480	0.0340	99.9	10.8
4.480	-	3.550	0.0400	100.0	11.0
3.550	-	3.110	0.0640	100.0	11.4
3.110	-	2.820	0.0760	100.0	11.6
2.820	-	2.620	0.0810	100.0	11.7
2.620	-	2.460	0.0860	100.0	11.8
2.460	-	2.340	0.0960	100.0	11.8
2.340	-	2.240	0.1050	100.0	11.8
2.240	-	2.150	0.1200	100.0	11.8
2.150	-	2.080	0.1400	100.0	11.9
2.080	-	2.010	0.1710	100.0	11.8
2.010	-	1.960	0.2070	100.0	11.8
1.960	-	1.900	0.2650	100.0	11.9
1.900	-	1.860	0.3080	100.0	11.8
1.860	-	1.820	0.4000	100.0	11.8
1.820	-	1.780	0.4640	100.0	11.7
1.780	-	1.740	0.5430	100.0	11.7
1.740	-	1.710	0.6660	100.0	11.5
1.710	-	1.680	0.7330	100.0	11.2
1.680	-	1.650	0.8950	100.0	10.2